(2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

C21H28N6O2 — CID 97252732

IUPAC(2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
SMILESC[C@H]1CCCCN1C(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nncn2C)cc1
InChIInChI=1S/C21H28N6O2/c1-15-6-3-4-12-26(15)20(28)16-8-10-17(11-9-16)23-21(29)27-13-5-7-18(27)19-24-22-14-25(19)2/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,23,29)/t15-,18+/m0/s1
InChIKeyUKNQLSSNCDBBBF-MAUKXSAKSA-N
MW396.50 g/mol
LogP3.20
Rot. Bonds3

About (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

(2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide (PubChem CID 97252732) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
PubChem CID97252732
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
SMILESC[C@H]1CCCCN1C(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nncn2C)cc1
InChIInChI=1S/C21H28N6O2/c1-15-6-3-4-12-26(15)20(28)16-8-10-17(11-9-16)23-21(29)27-13-5-7-18(27)19-24-22-14-25(19)2/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,23,29)/t15-,18+/m0/s1
InChIKeyUKNQLSSNCDBBBF-MAUKXSAKSA-N
XLogP3.20
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
(2R)-N-(3-cyclopropyl-4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124886177
[4-(methylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170939
[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 75396704
(2S)-4-benzyl-2-methyl-N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]piperazine-1-carboxamide
CID 95788889
2-(cyclopropylmethylamino)-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119712985
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]urea
CID 52860461
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40854775
1-butyl-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153499
(2R)-N-(4-fluorophenyl)-2-methylpyrrolidine-1-carboxamide
CID 90883663
[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide (CID 97252732) is (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide is C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nncn2C)cc1.
What is the InChIKey of (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is UKNQLSSNCDBBBF-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-6-3-4-12-26(15)20(28)16-8-10-17(11-9-16)23-21(29)27-13-5-7-18(27)19-24-22-14-25(19)2/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H,23,29)/t15-,18+/m0/s1.
What are the key properties of (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
(2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97252732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).