[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone

C18H22ClF2NO — CID 123803911

IUPAC[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClF2NO/c1-12-10-22(11-16(12)13-2-4-15(19)5-3-13)17(23)14-6-8-18(20,21)9-7-14/h2-5,12,14,16H,6-11H2,1H3/t12-,16-/m1/s1
InChIKeyUBOVEMUDJDDMIY-MLGOLLRUSA-N
MW341.83 g/mol
LogP4.73
Rot. Bonds2

About [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone

[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 123803911) has the molecular formula C18H22ClF2NO and a molecular weight of 341.83 g/mol. Its IUPAC name is [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
PubChem CID123803911
Molecular FormulaC18H22ClF2NO
Molecular Weight341.83 g/mol
Exact Mass341.14
IUPAC Name[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
SMILESC[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClF2NO/c1-12-10-22(11-16(12)13-2-4-15(19)5-3-13)17(23)14-6-8-18(20,21)9-7-14/h2-5,12,14,16H,6-11H2,1H3/t12-,16-/m1/s1
InChIKeyUBOVEMUDJDDMIY-MLGOLLRUSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone with MolForge

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Related Compounds

(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
4-(4-Chlorophenyl)-2-pyrrolidinone
CID 185490
Spiro-carboxamide scaffold, 6
CID 44143292
Spiro-carboxamide scaffold, 9
CID 44143295
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
2-(2-Chloro-6-fluorophenyl)-1-pyrrolidin-1-ylethanone
CID 974099
[1-(4-Chlorophenyl)cyclopropyl]-(4-phenylpiperidin-1-yl)methanone
CID 11588129
1-{[1-(4-Chlorophenyl)cyclopropyl]carbonyl}-3-(2-methylphenyl)pyrrolidine
CID 11609792
[1-(4-Chlorophenyl)cyclopropyl]-[3-(2,6-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 11638939
[1-(4-Chlorophenyl)cyclopropyl]-(3-phenylpyrrolidin-1-yl)methanone
CID 11659861
[1-(4-Chlorophenyl)cyclopropyl]-[3-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 11667635

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The IUPAC name of [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone (CID 123803911) is [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone.
What is the SMILES notation for [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The canonical SMILES for [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone is C[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is UBOVEMUDJDDMIY-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H22ClF2NO/c1-12-10-22(11-16(12)13-2-4-15(19)5-3-13)17(23)14-6-8-18(20,21)9-7-14/h2-5,12,14,16H,6-11H2,1H3/t12-,16-/m1/s1.
What are the key properties of [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone?
[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 341.83 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 123803911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).