N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C25H29N5O3 — CID 171144050

IUPACN-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCCC2Cn2cc(C(=O)NCc3ccccc3)nn2)cc1
InChIInChI=1S/C25H29N5O3/c1-33-22-12-9-19(10-13-22)11-14-24(31)30-15-5-8-21(30)17-29-18-23(27-28-29)25(32)26-16-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,18,21H,5,8,11,14-17H2,1H3,(H,26,32)
InChIKeyPVKSMRBUTKCQGR-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.84
Rot. Bonds9

About N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171144050) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171144050
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCCC2Cn2cc(C(=O)NCc3ccccc3)nn2)cc1
InChIInChI=1S/C25H29N5O3/c1-33-22-12-9-19(10-13-22)11-14-24(31)30-15-5-8-21(30)17-29-18-23(27-28-29)25(32)26-16-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,18,21H,5,8,11,14-17H2,1H3,(H,26,32)
InChIKeyPVKSMRBUTKCQGR-UHFFFAOYSA-N
XLogP2.84
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1-[[1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144142
N-benzyl-1-[[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141330
N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141327
N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144126
N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144124
N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144048
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 13413916
4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95605795
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916
1-[2-[(2R)-1-[2-(4-methoxyphenyl)acetyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26340900
1-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 98775921

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171144050) is N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is COc1ccc(CCC(=O)N2CCCC2Cn2cc(C(=O)NCc3ccccc3)nn2)cc1.
What is the InChIKey of N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is PVKSMRBUTKCQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-33-22-12-9-19(10-13-22)11-14-24(31)30-15-5-8-21(30)17-29-18-23(27-28-29)25(32)26-16-20-6-3-2-4-7-20/h2-4,6-7,9-10,12-13,18,21H,5,8,11,14-17H2,1H3,(H,26,32).
What are the key properties of N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171144050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).