1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide

C23H22ClN5O — CID 95057320

IUPAC1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESC[C@@H](CNC(=O)c1nnn(Cc2cccc(Cl)c2)c1-n1cccc1)c1ccccc1
InChIInChI=1S/C23H22ClN5O/c1-17(19-9-3-2-4-10-19)15-25-22(30)21-23(28-12-5-6-13-28)29(27-26-21)16-18-8-7-11-20(24)14-18/h2-14,17H,15-16H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyIMXDXJBGEUAVRO-KRWDZBQOSA-N
MW419.92 g/mol
LogP4.30
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide

1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 95057320) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID95057320
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESC[C@@H](CNC(=O)c1nnn(Cc2cccc(Cl)c2)c1-n1cccc1)c1ccccc1
InChIInChI=1S/C23H22ClN5O/c1-17(19-9-3-2-4-10-19)15-25-22(30)21-23(28-12-5-6-13-28)29(27-26-21)16-18-8-7-11-20(24)14-18/h2-14,17H,15-16H2,1H3,(H,25,30)/t17-/m0/s1
InChIKeyIMXDXJBGEUAVRO-KRWDZBQOSA-N
XLogP4.30
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819135
5-amino-1-(3-chlorophenyl)-N-[(2S)-2-phenylpropyl]triazole-4-carboxamide
CID 41118456
1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819152
[1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50819056
1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101234
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 8859867
1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101254
1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101257
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
5-(3-chlorophenyl)-N-[(2R)-2-phenylpropyl]-1,3-oxazole-4-carboxamide
CID 92711313
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819220
N-(2-methylphenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101181

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 95057320) is 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide is C[C@@H](CNC(=O)c1nnn(Cc2cccc(Cl)c2)c1-n1cccc1)c1ccccc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is IMXDXJBGEUAVRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-17(19-9-3-2-4-10-19)15-25-22(30)21-23(28-12-5-6-13-28)29(27-26-21)16-18-8-7-11-20(24)14-18/h2-14,17H,15-16H2,1H3,(H,25,30)/t17-/m0/s1.
What are the key properties of 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide?
1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 95057320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).