N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide

C27H29ClN6O2 — CID 139538630

IUPACN-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(CN3CC4CC4C3)cc2)C1)c1n[nH]c(CCc2ccc(Cl)cc2)n1
InChIInChI=1S/C27H29ClN6O2/c28-21-6-1-17(2-7-21)5-10-24-30-26(32-31-24)27(36)29-22-12-25(35)34(16-22)23-8-3-18(4-9-23)13-33-14-19-11-20(19)15-33/h1-4,6-9,19-20,22H,5,10-16H2,(H,29,36)(H,30,31,32)
InChIKeyJMAXHJWPNJLEEF-UHFFFAOYSA-N
MW505.02 g/mol
LogP3.23
Rot. Bonds8

About N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide

N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 139538630) has the molecular formula C27H29ClN6O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID139538630
Molecular FormulaC27H29ClN6O2
Molecular Weight505.02 g/mol
Exact Mass504.20
IUPAC NameN-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CC(=O)N(c2ccc(CN3CC4CC4C3)cc2)C1)c1n[nH]c(CCc2ccc(Cl)cc2)n1
InChIInChI=1S/C27H29ClN6O2/c28-21-6-1-17(2-7-21)5-10-24-30-26(32-31-24)27(36)29-22-12-25(35)34(16-22)23-8-3-18(4-9-23)13-33-14-19-11-20(19)15-33/h1-4,6-9,19-20,22H,5,10-16H2,(H,29,36)(H,30,31,32)
InChIKeyJMAXHJWPNJLEEF-UHFFFAOYSA-N
XLogP3.23
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134190332
N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 139538614
5-[2-(4-chlorophenyl)ethyl]-N-[1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 122445903
N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 7563965
1-[(4-chlorophenyl)methyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215724
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-ethylphenyl)urea
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CID 7548798
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylbenzamide
CID 16822304
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methoxybenzamide
CID 16822307
N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(4-phenylphenyl)acetamide
CID 43971255
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide (CID 139538630) is N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide is O=C(NC1CC(=O)N(c2ccc(CN3CC4CC4C3)cc2)C1)c1n[nH]c(CCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is JMAXHJWPNJLEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2/c28-21-6-1-17(2-7-21)5-10-24-30-26(32-31-24)27(36)29-22-12-25(35)34(16-22)23-8-3-18(4-9-23)13-33-14-19-11-20(19)15-33/h1-4,6-9,19-20,22H,5,10-16H2,(H,29,36)(H,30,31,32).
What are the key properties of N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]-5-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139538630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).