4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide

C32H36Cl3N3O3 — CID 143913029

IUPAC4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(C2CC2)c1)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H36Cl3N3O3/c1-32(11-12-32)31(41)37-13-9-20(10-14-37)30(40)38-17-24(21-5-8-26(34)27(35)16-21)28(18-38)36(2)29(39)22-6-7-25(33)23(15-22)19-3-4-19/h5-8,15-16,19-20,24,28H,3-4,9-14,17-18H2,1-2H3/t24?,28-/m1/s1
InChIKeyZBPZEACGNAFDAV-ITCMONMYSA-N
MW617.02 g/mol
LogP6.63
Rot. Bonds6

About 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide

4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide (PubChem CID 143913029) has the molecular formula C32H36Cl3N3O3 and a molecular weight of 617.02 g/mol. Its IUPAC name is 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
PubChem CID143913029
Molecular FormulaC32H36Cl3N3O3
Molecular Weight617.02 g/mol
Exact Mass615.18
IUPAC Name4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(C2CC2)c1)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H36Cl3N3O3/c1-32(11-12-32)31(41)37-13-9-20(10-14-37)30(40)38-17-24(21-5-8-26(34)27(35)16-21)28(18-38)36(2)29(39)22-6-7-25(33)23(15-22)19-3-4-19/h5-8,15-16,19-20,24,28H,3-4,9-14,17-18H2,1-2H3/t24?,28-/m1/s1
InChIKeyZBPZEACGNAFDAV-ITCMONMYSA-N
XLogP6.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.02
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-3-ethyl-N-methylbenzamide
CID 67025671
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
N-[(4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4,4,4-trifluoro-N-methylbutanamide
CID 143912989
2-cyclopropylethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67236718
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
N-[4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241696
oxan-4-ylmethyl N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988837
oxolan-3-ylmethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303131
[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988757
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(dimethylamino)-N-methylbenzamide
CID 68932264
[(3S,4R)-3-(cyclopropylamino)-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67237807
[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(2,2-dimethylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 90185351

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide (CID 143913029) is 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)c(C2CC2)c1)[C@@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide?
The InChIKey is ZBPZEACGNAFDAV-ITCMONMYSA-N. The full InChI is InChI=1S/C32H36Cl3N3O3/c1-32(11-12-32)31(41)37-13-9-20(10-14-37)30(40)38-17-24(21-5-8-26(34)27(35)16-21)28(18-38)36(2)29(39)22-6-7-25(33)23(15-22)19-3-4-19/h5-8,15-16,19-20,24,28H,3-4,9-14,17-18H2,1-2H3/t24?,28-/m1/s1.
What are the key properties of 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide?
4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide has a molecular weight of 617.02 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclopropyl-N-[(3S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 143913029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).