(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate

C25H28ClFN2O4 — CID 53244605

IUPAC(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCC(O)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClFN2O4/c1-28(25(32)33-21-12-8-19(27)9-13-21)23-15-29(24(31)17-4-10-20(30)11-5-17)14-22(23)16-2-6-18(26)7-3-16/h2-3,6-9,12-13,17,20,22-23,30H,4-5,10-11,14-15H2,1H3/t17?,20?,22-,23+/m0/s1
InChIKeyODDDFDOEATYPDD-HFGBBGERSA-N
MW474.96 g/mol
LogP4.46
Rot. Bonds4

About (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 53244605) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID53244605
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCC(O)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClFN2O4/c1-28(25(32)33-21-12-8-19(27)9-13-21)23-15-29(24(31)17-4-10-20(30)11-5-17)14-22(23)16-2-6-18(26)7-3-16/h2-3,6-9,12-13,17,20,22-23,30H,4-5,10-11,14-15H2,1H3/t17?,20?,22-,23+/m0/s1
InChIKeyODDDFDOEATYPDD-HFGBBGERSA-N
XLogP4.46
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67234056
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 77252308
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753358
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302999
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303102
(4-fluorophenyl) N-[(3S,4R)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58303151
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 58312670
(4-fluorophenyl) N-[(3S,4R)-4-(4-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 53244481
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312637
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303007
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methoxycyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312681
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(6-oxopiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67237922

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 53244605) is (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCC(O)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is ODDDFDOEATYPDD-HFGBBGERSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c1-28(25(32)33-21-12-8-19(27)9-13-21)23-15-29(24(31)17-4-10-20(30)11-5-17)14-22(23)16-2-6-18(26)7-3-16/h2-3,6-9,12-13,17,20,22-23,30H,4-5,10-11,14-15H2,1H3/t17?,20?,22-,23+/m0/s1.
What are the key properties of (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 474.96 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 53244605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).