(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate

C31H39ClFN3O3 — CID 76528448

IUPAC(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)C1(C)CN(C(=O)C2CCN(C3CCCCC3)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C31H39ClFN3O3/c1-31(34(2)30(38)39-27-14-12-25(33)13-15-27)21-36(20-28(31)22-8-10-24(32)11-9-22)29(37)23-16-18-35(19-17-23)26-6-4-3-5-7-26/h8-15,23,26,28H,3-7,16-21H2,1-2H3
InChIKeyOLZLZVWXPZUYLD-UHFFFAOYSA-N
MW556.12 g/mol
LogP6.34
Rot. Bonds5

About (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 76528448) has the molecular formula C31H39ClFN3O3 and a molecular weight of 556.12 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
PubChem CID76528448
Molecular FormulaC31H39ClFN3O3
Molecular Weight556.12 g/mol
Exact Mass555.27
IUPAC Name(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)Oc1ccc(F)cc1)C1(C)CN(C(=O)C2CCN(C3CCCCC3)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C31H39ClFN3O3/c1-31(34(2)30(38)39-27-14-12-25(33)13-15-27)21-36(20-28(31)22-8-10-24(32)11-9-22)29(37)23-16-18-35(19-17-23)26-6-4-3-5-7-26/h8-15,23,26,28H,3-7,16-21H2,1-2H3
InChIKeyOLZLZVWXPZUYLD-UHFFFAOYSA-N
XLogP6.34
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.12
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl) N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(4-cyanophenyl)piperidine-4-carbonyl]-3-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 57414487
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(6-cyanopyridine-3-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 77406327
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67324790
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325304
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 57414759
(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-[(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)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325735
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 58312637
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244605
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325908
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325341

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate (CID 76528448) is (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)C1(C)CN(C(=O)C2CCN(C3CCCCC3)CC2)CC1c1ccc(Cl)cc1.
What is the InChIKey of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is OLZLZVWXPZUYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN3O3/c1-31(34(2)30(38)39-27-14-12-25(33)13-15-27)21-36(20-28(31)22-8-10-24(32)11-9-22)29(37)23-16-18-35(19-17-23)26-6-4-3-5-7-26/h8-15,23,26,28H,3-7,16-21H2,1-2H3.
What are the key properties of (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate?
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 556.12 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-cyclohexylpiperidine-4-carbonyl)-3-methylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 76528448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).