(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide

C20H27ClN6O — CID 53486871

IUPAC(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide
SMILESCc1nnc([C@H]2CCCN2C(=O)N[C@H]2CCCNC2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN6O/c1-14-24-25-19(27(14)13-15-6-8-16(21)9-7-15)18-5-3-11-26(18)20(28)23-17-4-2-10-22-12-17/h6-9,17-18,22H,2-5,10-13H2,1H3,(H,23,28)/t17-,18+/m0/s1
InChIKeyRFUFQFKHDJHXTN-ZWKOTPCHSA-N
MW402.93 g/mol
LogP2.89
Rot. Bonds4

About (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide

(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 53486871) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID53486871
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide
SMILESCc1nnc([C@H]2CCCN2C(=O)N[C@H]2CCCNC2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN6O/c1-14-24-25-19(27(14)13-15-6-8-16(21)9-7-15)18-5-3-11-26(18)20(28)23-17-4-2-10-22-12-17/h6-9,17-18,22H,2-5,10-13H2,1H3,(H,23,28)/t17-,18+/m0/s1
InChIKeyRFUFQFKHDJHXTN-ZWKOTPCHSA-N
XLogP2.89
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide
CID 53486842
(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 76583006
N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 70894369
2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(5-methyl-3-pyridin-4-yl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 70894428
4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 95180464
N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline
CID 68810977
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
2-[4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
CID 76583029
2-(4-chlorophenyl)sulfanyl-N-piperidin-3-ylacetamide
CID 119427074
2-[5-chloro-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
CID 68811129
2-(4-chlorophenyl)-N-pyrrolidin-3-ylacetamide
CID 62379159
2-(4-methylphenyl)-N-[(3R)-piperidin-3-yl]acetamide
CID 113436646

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide (CID 53486871) is (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide is Cc1nnc([C@H]2CCCN2C(=O)N[C@H]2CCCNC2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is RFUFQFKHDJHXTN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-14-24-25-19(27(14)13-15-6-8-16(21)9-7-15)18-5-3-11-26(18)20(28)23-17-4-2-10-22-12-17/h6-9,17-18,22H,2-5,10-13H2,1H3,(H,23,28)/t17-,18+/m0/s1.
What are the key properties of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide?
(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(3S)-piperidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 53486871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).