cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide

C31H34Cl2N4O2 — CID 53317092

IUPACcis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(NC(N)=O)(c2ccccc2)CC1
InChIInChI=1S/C31H34Cl2N4O2/c1-36(20-22-8-4-2-5-9-22)28(38)31(24-12-13-26(32)27(33)18-24)19-25(31)21-37-16-14-30(15-17-37,35-29(34)39)23-10-6-3-7-11-23/h2-13,18,25H,14-17,19-21H2,1H3,(H3,34,35,39)/t25-,31+/m0/s1
InChIKeyFYWXEKFVHHPBEC-VVFBEHOQSA-N
MW565.55 g/mol
LogP5.57
Rot. Bonds8

About cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 53317092) has the molecular formula C31H34Cl2N4O2 and a molecular weight of 565.55 g/mol. Its IUPAC name is cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID53317092
Molecular FormulaC31H34Cl2N4O2
Molecular Weight565.55 g/mol
Exact Mass564.21
IUPAC Namecis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(NC(N)=O)(c2ccccc2)CC1
InChIInChI=1S/C31H34Cl2N4O2/c1-36(20-22-8-4-2-5-9-22)28(38)31(24-12-13-26(32)27(33)18-24)19-25(31)21-37-16-14-30(15-17-37,35-29(34)39)23-10-6-3-7-11-23/h2-13,18,25H,14-17,19-21H2,1H3,(H3,34,35,39)/t25-,31+/m0/s1
InChIKeyFYWXEKFVHHPBEC-VVFBEHOQSA-N
XLogP5.57
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Saredutant
CID 104974
Osanetant
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Ssr 146977
CID 9938990
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 9850582
ZM-274773
CID 9871234
N-((1S)-3-(4-(2-(3,4-dichlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590586
N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethyl-amino]-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 44590720
N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide
CID 71717901
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11273015
(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-((4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl)methyl)cyclopropanecarboxamide
CID 11498183
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-1-(4-chlorophenyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
CID 11526802
(1R,2S)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11657014

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide (CID 53317092) is cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide is CN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(NC(N)=O)(c2ccccc2)CC1.
What is the InChIKey of cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is FYWXEKFVHHPBEC-VVFBEHOQSA-N. The full InChI is InChI=1S/C31H34Cl2N4O2/c1-36(20-22-8-4-2-5-9-22)28(38)31(24-12-13-26(32)27(33)18-24)19-25(31)21-37-16-14-30(15-17-37,35-29(34)39)23-10-6-3-7-11-23/h2-13,18,25H,14-17,19-21H2,1H3,(H3,34,35,39)/t25-,31+/m0/s1.
What are the key properties of cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 565.55 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-benzyl-2-[[4-(carbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53317092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).