(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide

C22H25N5O2 — CID 72887571

IUPAC(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN3CCn3cnnc3)cc2)c1
InChIInChI=1S/C22H25N5O2/c1-29-20-5-2-4-18(14-20)17-7-9-19(10-8-17)25-22(28)21-6-3-11-27(21)13-12-26-15-23-24-16-26/h2,4-5,7-10,14-16,21H,3,6,11-13H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyHPCMMHBAYPAUDC-NRFANRHFSA-N
MW391.48 g/mol
LogP3.06
Rot. Bonds7

About (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 72887571) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID72887571
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN3CCn3cnnc3)cc2)c1
InChIInChI=1S/C22H25N5O2/c1-29-20-5-2-4-18(14-20)17-7-9-19(10-8-17)25-22(28)21-6-3-11-27(21)13-12-26-15-23-24-16-26/h2,4-5,7-10,14-16,21H,3,6,11-13H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyHPCMMHBAYPAUDC-NRFANRHFSA-N
XLogP3.06
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[4-(3-methoxyphenyl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 25286689
1-(3-hydroxypropyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide
CID 72877644
(2S)-1-N-[4-(3-methoxyphenyl)phenyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 97452585
methyl 3-[[4-(3-methoxyphenyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 72901973
1-(furan-2-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
CID 24790060
(3R)-N-[4-(3-methoxyphenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
CID 26397760
N-[4-(3-fluorophenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
CID 72838343
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
CID 24794194
(3S)-N-[4-(3-methoxyphenyl)phenyl]-1-(3-methylbutanoyl)piperidine-3-carboxamide
CID 25379326
(3S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
CID 25482833
(2S)-N-(4-methoxyphenyl)-1-[[(2S,5S)-5-methyloxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 100692030
(3R)-N-[4-(3-methoxyphenyl)phenyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 26871829

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 72887571) is (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide is COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN3CCn3cnnc3)cc2)c1.
What is the InChIKey of (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is HPCMMHBAYPAUDC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-29-20-5-2-4-18(14-20)17-7-9-19(10-8-17)25-22(28)21-6-3-11-27(21)13-12-26-15-23-24-16-26/h2,4-5,7-10,14-16,21H,3,6,11-13H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72887571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).