(2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one

C24H40FN3O2 — CID 163392292

IUPAC(2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one
SMILESCCC[C@](C)(F)C(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C24H40FN3O2/c1-5-13-24(4,25)23(29)28-15-6-7-20(21-12-14-26-27-21)22(28)16-30-19-10-8-18(9-11-19)17(2)3/h12,14,17-20,22H,5-11,13,15-16H2,1-4H3,(H,26,27)/t18?,19?,20-,22+,24+/m1/s1
InChIKeyOCJLFPUHHKDURF-RAQCTSHFSA-N
MW421.60 g/mol
LogP5.24
Rot. Bonds8

About (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one

(2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one (PubChem CID 163392292) has the molecular formula C24H40FN3O2 and a molecular weight of 421.60 g/mol. Its IUPAC name is (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one
PubChem CID163392292
Molecular FormulaC24H40FN3O2
Molecular Weight421.60 g/mol
Exact Mass421.31
IUPAC Name(2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one
SMILESCCC[C@](C)(F)C(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C24H40FN3O2/c1-5-13-24(4,25)23(29)28-15-6-7-20(21-12-14-26-27-21)22(28)16-30-19-10-8-18(9-11-19)17(2)3/h12,14,17-20,22H,5-11,13,15-16H2,1-4H3,(H,26,27)/t18?,19?,20-,22+,24+/m1/s1
InChIKeyOCJLFPUHHKDURF-RAQCTSHFSA-N
XLogP5.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one (CID 163392292) is (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one is CCC[C@](C)(F)C(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1.
What is the InChIKey of (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one?
The InChIKey is OCJLFPUHHKDURF-RAQCTSHFSA-N. The full InChI is InChI=1S/C24H40FN3O2/c1-5-13-24(4,25)23(29)28-15-6-7-20(21-12-14-26-27-21)22(28)16-30-19-10-8-18(9-11-19)17(2)3/h12,14,17-20,22H,5-11,13,15-16H2,1-4H3,(H,26,27)/t18?,19?,20-,22+,24+/m1/s1.
What are the key properties of (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one?
(2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one has a molecular weight of 421.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-methyl-1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 163392292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).