[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone

C27H32F2N2O2 — CID 59130996

IUPAC[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C3CC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
InChIInChI=1S/C27H32F2N2O2/c1-17-13-31(14-18(2)27(17,33)19-6-4-3-5-7-19)26(32)24-16-30(21-9-10-21)15-23(24)22-11-8-20(28)12-25(22)29/h3-8,11-12,17-18,21,23-24,33H,9-10,13-16H2,1-2H3/t17-,18+,23-,24+,27?/m0/s1
InChIKeyXCIZWKVVZYEZHT-AIFFTHFKSA-N
MW454.56 g/mol
LogP4.14
Rot. Bonds4

About [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone

[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 59130996) has the molecular formula C27H32F2N2O2 and a molecular weight of 454.56 g/mol. Its IUPAC name is [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
PubChem CID59130996
Molecular FormulaC27H32F2N2O2
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C3CC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
InChIInChI=1S/C27H32F2N2O2/c1-17-13-31(14-18(2)27(17,33)19-6-4-3-5-7-19)26(32)24-16-30(21-9-10-21)15-23(24)22-11-8-20(28)12-25(22)29/h3-8,11-12,17-18,21,23-24,33H,9-10,13-16H2,1-2H3/t17-,18+,23-,24+,27?/m0/s1
InChIKeyXCIZWKVVZYEZHT-AIFFTHFKSA-N
XLogP4.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130987
[(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)-4-(2,4-difluorophenyl)-1-pyrimidin-4-ylpyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 91238356
[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride
CID 67211746
[(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
[(3S,5R)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride
CID 68536720
[(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride
CID 67212459
[(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
1-[(3S)-4-[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethylpentan-1-one
CID 138742892
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [(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) is [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C3CC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1.
What is the InChIKey of [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The InChIKey is XCIZWKVVZYEZHT-AIFFTHFKSA-N. The full InChI is InChI=1S/C27H32F2N2O2/c1-17-13-31(14-18(2)27(17,33)19-6-4-3-5-7-19)26(32)24-16-30(21-9-10-21)15-23(24)22-11-8-20(28)12-25(22)29/h3-8,11-12,17-18,21,23-24,33H,9-10,13-16H2,1-2H3/t17-,18+,23-,24+,27?/m0/s1.
What are the key properties of [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 454.56 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 59130996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).