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

C28H34F2N2O2 — CID 59131024

IUPAC[(3S,4R)-1-cyclobutyl-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(C3CCC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
InChIInChI=1S/C28H34F2N2O2/c1-18-14-32(15-19(2)28(18,34)20-7-4-3-5-8-20)27(33)25-17-31(22-9-6-10-22)16-24(25)23-12-11-21(29)13-26(23)30/h3-5,7-8,11-13,18-19,22,24-25,34H,6,9-10,14-17H2,1-2H3/t18-,19+,24-,25+,28?/m0/s1
InChIKeyFTOGLQXKLWNGLW-ZMZVBJQJSA-N
MW468.59 g/mol
LogP4.53
Rot. Bonds4

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

[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 59131024) has the molecular formula C28H34F2N2O2 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(3S,4R)-1-cyclobutyl-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-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
PubChem CID59131024
Molecular FormulaC28H34F2N2O2
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name[(3S,4R)-1-cyclobutyl-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(C3CCC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
InChIInChI=1S/C28H34F2N2O2/c1-18-14-32(15-19(2)28(18,34)20-7-4-3-5-8-20)27(33)25-17-31(22-9-6-10-22)16-24(25)23-12-11-21(29)13-26(23)30/h3-5,7-8,11-13,18-19,22,24-25,34H,6,9-10,14-17H2,1-2H3/t18-,19+,24-,25+,28?/m0/s1
InChIKeyFTOGLQXKLWNGLW-ZMZVBJQJSA-N
XLogP4.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-(4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 143088571
[(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
[(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
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
(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770616
[(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-cyclobutyl-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-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (CID 59131024) is [(3S,4R)-1-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C3CCC3)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1.
What is the InChIKey of [(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The InChIKey is FTOGLQXKLWNGLW-ZMZVBJQJSA-N. The full InChI is InChI=1S/C28H34F2N2O2/c1-18-14-32(15-19(2)28(18,34)20-7-4-3-5-8-20)27(33)25-17-31(22-9-6-10-22)16-24(25)23-12-11-21(29)13-26(23)30/h3-5,7-8,11-13,18-19,22,24-25,34H,6,9-10,14-17H2,1-2H3/t18-,19+,24-,25+,28?/m0/s1.
What are the key properties of [(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
[(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 468.59 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-cyclobutyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 59131024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).