cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C29H40ClN3O4 — CID 76753343

IUPACcyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCCCC1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C29H40ClN3O4/c1-29(14-15-29)27(35)32-16-12-21(13-17-32)26(34)33-18-24(20-8-10-22(30)11-9-20)25(19-33)31(2)28(36)37-23-6-4-3-5-7-23/h8-11,21,23-25H,3-7,12-19H2,1-2H3
InChIKeyBYTOZHXXXDFLNN-UHFFFAOYSA-N
MW530.11 g/mol
LogP5.07
Rot. Bonds5

About cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 76753343) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namecyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID76753343
Molecular FormulaC29H40ClN3O4
Molecular Weight530.11 g/mol
Exact Mass529.27
IUPAC Namecyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CCCCC1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C29H40ClN3O4/c1-29(14-15-29)27(35)32-16-12-21(13-17-32)26(34)33-18-24(20-8-10-22(30)11-9-20)25(19-33)31(2)28(36)37-23-6-4-3-5-7-23/h8-11,21,23-25H,3-7,12-19H2,1-2H3
InChIKeyBYTOZHXXXDFLNN-UHFFFAOYSA-N
XLogP5.07
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753259
1-cyclopropylethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302983
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302999
2-cyclopropylethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67236718
[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123848281
oxan-4-ylmethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988837
N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 67025621
oxolan-3-ylmethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303131
[(3S,4S)-3-(4-chlorophenyl)-4-[[(5-chloro-2-pyridinyl)-methylamino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 59448300
(4-fluorophenyl) N-[(3S,4R)-4-(4-fluorophenyl)-1-[1-[1-(trifluoromethyl)cyclobutanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 53244481
[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988757
tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 152603241

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 76753343) is cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC1CCCCC1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)cc1.
What is the InChIKey of cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is BYTOZHXXXDFLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4/c1-29(14-15-29)27(35)32-16-12-21(13-17-32)26(34)33-18-24(20-8-10-22(30)11-9-20)25(19-33)31(2)28(36)37-23-6-4-3-5-7-23/h8-11,21,23-25H,3-7,12-19H2,1-2H3.
What are the key properties of cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 530.11 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 76753343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).