(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone

C126H220ClF2N21O8 — CID 163595653

IUPAC(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone
SMILESC.C.C.C.C.C.C.C.COc1cc(C(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)ccc1C.COc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1C.COc1cc(C(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)ccc1C.COc1cc(C(=O)N2CCN(C3CN(C(C)C)C3)CC2)ccc1C.Cc1cn(C(C)C)nc1C.Cc1cn(C(C)C)nc1C.Cc1cnn([C@H]2CCN(C(C)C)C[C@@H]2F)c1C.Cc1cnn([C@H]2CCN(C(C)C)C[C@@H]2F)c1Cl
InChIInChI=1S/2C21H33N3O2.C19H29N3O2.C16H24N2O2.C13H22FN3.C12H19ClFN3.2C8H14N2.8CH4/c1-16(2)22-11-13-23(14-12-22)19-7-9-24(10-8-19)21(25)18-6-5-17(3)20(15-18)26-4;1-16(2)22-9-7-19(8-10-22)23-11-13-24(14-12-23)21(25)18-6-5-17(3)20(15-18)26-4;1-14(2)22-12-17(13-22)20-7-9-21(10-8-20)19(23)16-6-5-15(3)18(11-16)24-4;1-12(2)17-7-9-18(10-8-17)16(19)14-6-5-13(3)15(11-14)20-4;1-9(2)16-6-5-13(12(14)8-16)17-11(4)10(3)7-15-17;1-8(2)16-5-4-11(10(14)7-16)17-12(13)9(3)6-15-17;2*1-6(2)10-5-7(3)8(4)9-10;;;;;;;;/h2*5-6,15-16,19H,7-14H2,1-4H3;5-6,11,14,17H,7-10,12-13H2,1-4H3;5-6,11-12H,7-10H2,1-4H3;7,9,12-13H,5-6,8H2,1-4H3;6,8,10-11H,4-5,7H2,1-3H3;2*5-6H,1-4H3;8*1H4/t;;;;12-,13-;10-,11-;;;;;;;;;;/m....00........../s1
InChIKeyGTFGSWIVPJZTPW-LBTILMAUSA-N
MW2230.73 g/mol
LogP23.87
Rot. Bonds21

About (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone

(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone (PubChem CID 163595653) has the molecular formula C126H220ClF2N21O8 and a molecular weight of 2230.73 g/mol. Its IUPAC name is (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone
PubChem CID163595653
Molecular FormulaC126H220ClF2N21O8
Molecular Weight2230.73 g/mol
Exact Mass2228.71
IUPAC Name(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone
SMILESC.C.C.C.C.C.C.C.COc1cc(C(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)ccc1C.COc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1C.COc1cc(C(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)ccc1C.COc1cc(C(=O)N2CCN(C3CN(C(C)C)C3)CC2)ccc1C.Cc1cn(C(C)C)nc1C.Cc1cn(C(C)C)nc1C.Cc1cnn([C@H]2CCN(C(C)C)C[C@@H]2F)c1C.Cc1cnn([C@H]2CCN(C(C)C)C[C@@H]2F)c1Cl
InChIInChI=1S/2C21H33N3O2.C19H29N3O2.C16H24N2O2.C13H22FN3.C12H19ClFN3.2C8H14N2.8CH4/c1-16(2)22-11-13-23(14-12-22)19-7-9-24(10-8-19)21(25)18-6-5-17(3)20(15-18)26-4;1-16(2)22-9-7-19(8-10-22)23-11-13-24(14-12-23)21(25)18-6-5-17(3)20(15-18)26-4;1-14(2)22-12-17(13-22)20-7-9-21(10-8-20)19(23)16-6-5-15(3)18(11-16)24-4;1-12(2)17-7-9-18(10-8-17)16(19)14-6-5-13(3)15(11-14)20-4;1-9(2)16-6-5-13(12(14)8-16)17-11(4)10(3)7-15-17;1-8(2)16-5-4-11(10(14)7-16)17-12(13)9(3)6-15-17;2*1-6(2)10-5-7(3)8(4)9-10;;;;;;;;/h2*5-6,15-16,19H,7-14H2,1-4H3;5-6,11,14,17H,7-10,12-13H2,1-4H3;5-6,11-12H,7-10H2,1-4H3;7,9,12-13H,5-6,8H2,1-4H3;6,8,10-11H,4-5,7H2,1-3H3;2*5-6H,1-4H3;8*1H4/t;;;;12-,13-;10-,11-;;;;;;;;;;/m....00........../s1
InChIKeyGTFGSWIVPJZTPW-LBTILMAUSA-N
XLogP23.87
TPSA218.60 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002230.73
LogP ≤ 523.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone (CID 163595653) is (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone is C.C.C.C.C.C.C.C.COc1cc(C(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)ccc1C.COc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1C.COc1cc(C(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)ccc1C.COc1cc(C(=O)N2CCN(C3CN(C(C)C)C3)CC2)ccc1C.Cc1cn(C(C)C)nc1C.Cc1cn(C(C)C)nc1C.Cc1cnn([C@H]2CCN(C(C)C)C[C@@H]2F)c1C.Cc1cnn([C@H]2CCN(C(C)C)C[C@@H]2F)c1Cl.
What is the InChIKey of (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is GTFGSWIVPJZTPW-LBTILMAUSA-N. The full InChI is InChI=1S/2C21H33N3O2.C19H29N3O2.C16H24N2O2.C13H22FN3.C12H19ClFN3.2C8H14N2.8CH4/c1-16(2)22-11-13-23(14-12-22)19-7-9-24(10-8-19)21(25)18-6-5-17(3)20(15-18)26-4;1-16(2)22-9-7-19(8-10-22)23-11-13-24(14-12-23)21(25)18-6-5-17(3)20(15-18)26-4;1-14(2)22-12-17(13-22)20-7-9-21(10-8-20)19(23)16-6-5-15(3)18(11-16)24-4;1-12(2)17-7-9-18(10-8-17)16(19)14-6-5-13(3)15(11-14)20-4;1-9(2)16-6-5-13(12(14)8-16)17-11(4)10(3)7-15-17;1-8(2)16-5-4-11(10(14)7-16)17-12(13)9(3)6-15-17;2*1-6(2)10-5-7(3)8(4)9-10;;;;;;;;/h2*5-6,15-16,19H,7-14H2,1-4H3;5-6,11,14,17H,7-10,12-13H2,1-4H3;5-6,11-12H,7-10H2,1-4H3;7,9,12-13H,5-6,8H2,1-4H3;6,8,10-11H,4-5,7H2,1-3H3;2*5-6H,1-4H3;8*1H4/t;;;;12-,13-;10-,11-;;;;;;;;;;/m....00........../s1.
What are the key properties of (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone?
(3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 2230.73 g/mol, XLogP of 23.87, 21 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-chloro-4-methylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;bis(3,4-dimethyl-1-propan-2-ylpyrazole);(3S,4S)-4-(4,5-dimethylpyrazol-1-yl)-3-fluoro-1-propan-2-ylpiperidine;methane;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylazetidin-3-yl)piperazin-1-yl]methanone;(3-methoxy-4-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone;(3-methoxy-4-methylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone;(3-methoxy-4-methylphenyl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 163595653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).