2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide

C21H28N6O2 — CID 166251123

IUPAC2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(C2CCCN2C(=O)Nc2n[nH]nc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H28N6O2/c1-14(2)15-7-9-16(10-8-15)17-6-5-13-27(17)21(29)22-19-18(23-25-24-19)20(28)26-11-3-4-12-26/h7-10,14,17H,3-6,11-13H2,1-2H3,(H2,22,23,24,25,29)
InChIKeyZKWFPEJGTKIMFV-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.53
Rot. Bonds4

About 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide

2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide (PubChem CID 166251123) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide
PubChem CID166251123
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(C2CCCN2C(=O)Nc2n[nH]nc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C21H28N6O2/c1-14(2)15-7-9-16(10-8-15)17-6-5-13-27(17)21(29)22-19-18(23-25-24-19)20(28)26-11-3-4-12-26/h7-10,14,17H,3-6,11-13H2,1-2H3,(H2,22,23,24,25,29)
InChIKeyZKWFPEJGTKIMFV-UHFFFAOYSA-N
XLogP3.53
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-1-[(2R)-2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]ethanone
CID 124514038
(2S)-2-(4-chlorophenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 51694827
2-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47238327
1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea
CID 166251115
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]methanone
CID 118879521
2-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-1-carboxamide
CID 50746934
N-phenylformamide;phenyl-[2-(4-propan-2-ylphenyl)piperidin-1-yl]methanone
CID 177369511
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 134040170
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 56560397

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide (CID 166251123) is 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide is CC(C)c1ccc(C2CCCN2C(=O)Nc2n[nH]nc2C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is ZKWFPEJGTKIMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-14(2)15-7-9-16(10-8-15)17-6-5-13-27(17)21(29)22-19-18(23-25-24-19)20(28)26-11-3-4-12-26/h7-10,14,17H,3-6,11-13H2,1-2H3,(H2,22,23,24,25,29).
What are the key properties of 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide?
2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-N-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 166251123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).