[(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone

C30H39F2N3O2 — CID 175627798

IUPAC[(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCc1ccc([C@H]2CN([C@H]3CCO[C@@H](C)C3)C[C@@H]2C(=O)N2C[C@@H](C)N(c3ccc(F)cc3)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C30H39F2N3O2/c1-19-5-10-26(29(32)13-19)27-17-33(25-11-12-37-22(4)14-25)18-28(27)30(36)34-15-20(2)35(21(3)16-34)24-8-6-23(31)7-9-24/h5-10,13,20-22,25,27-28H,11-12,14-18H2,1-4H3/t20-,21+,22-,25-,27+,28-/m0/s1
InChIKeyBGYVZIMIVQJAJW-ODPDCDBNSA-N
MW511.66 g/mol
LogP4.98
Rot. Bonds4

About [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone

[(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 175627798) has the molecular formula C30H39F2N3O2 and a molecular weight of 511.66 g/mol. Its IUPAC name is [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID175627798
Molecular FormulaC30H39F2N3O2
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name[(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCc1ccc([C@H]2CN([C@H]3CCO[C@@H](C)C3)C[C@@H]2C(=O)N2C[C@@H](C)N(c3ccc(F)cc3)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C30H39F2N3O2/c1-19-5-10-26(29(32)13-19)27-17-33(25-11-12-37-22(4)14-25)18-28(27)30(36)34-15-20(2)35(21(3)16-34)24-8-6-23(31)7-9-24/h5-10,13,20-22,25,27-28H,11-12,14-18H2,1-4H3/t20-,21+,22-,25-,27+,28-/m0/s1
InChIKeyBGYVZIMIVQJAJW-ODPDCDBNSA-N
XLogP4.98
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[(4R)-4-(2-fluoro-4-methylphenyl)-1-[(2R,4R)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 175627987
[(3R,5S)-4-(4-chlorophenyl)-3,5-dimethylpiperazin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone
CID 171770705
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 175627757
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770704
[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130996
[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59131024
[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 143088571
(2S)-2-[(3S)-4-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2-fluoro-4,6-dimethylphenyl)propanoic acid;methane
CID 159168274
[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770727
[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
CID 67211818
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770695
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770693

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone (CID 175627798) is [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone is Cc1ccc([C@H]2CN([C@H]3CCO[C@@H](C)C3)C[C@@H]2C(=O)N2C[C@@H](C)N(c3ccc(F)cc3)[C@@H](C)C2)c(F)c1.
What is the InChIKey of [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is BGYVZIMIVQJAJW-ODPDCDBNSA-N. The full InChI is InChI=1S/C30H39F2N3O2/c1-19-5-10-26(29(32)13-19)27-17-33(25-11-12-37-22(4)14-25)18-28(27)30(36)34-15-20(2)35(21(3)16-34)24-8-6-23(31)7-9-24/h5-10,13,20-22,25,27-28H,11-12,14-18H2,1-4H3/t20-,21+,22-,25-,27+,28-/m0/s1.
What are the key properties of [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone?
[(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 511.66 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(2-fluoro-4-methylphenyl)-1-[(2S,4S)-2-methyloxan-4-yl]pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 175627798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).