1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

C21H33N5O2 — CID 46990845

IUPAC1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1nncn1C1CCCCC1)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C21H33N5O2/c27-20(18-12-7-13-25(18)21(28)16-8-3-1-4-9-16)22-14-19-24-23-15-26(19)17-10-5-2-6-11-17/h15-18H,1-14H2,(H,22,27)
InChIKeyFQGGLMFAVOQFCZ-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.97
Rot. Bonds5

About 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide

1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 46990845) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID46990845
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1nncn1C1CCCCC1)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C21H33N5O2/c27-20(18-12-7-13-25(18)21(28)16-8-3-1-4-9-16)22-14-19-24-23-15-26(19)17-10-5-2-6-11-17/h15-18H,1-14H2,(H,22,27)
InChIKeyFQGGLMFAVOQFCZ-UHFFFAOYSA-N
XLogP2.97
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 118762204
1-(cyclohexanecarbonyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 154774733
(2R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
CID 95707492
(2R)-1-(cyclohexanecarbonyl)-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 94604782
(3R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 95140980
(3S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97155470
1-(cyclopropanecarbonyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 54885097
(2R)-1-(cyclohexanecarbonyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94167854
1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 136576835
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(methanesulfonamido)propanamide
CID 91843426
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 90650095
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide
CID 131951388

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide (CID 46990845) is 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1nncn1C1CCCCC1)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FQGGLMFAVOQFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c27-20(18-12-7-13-25(18)21(28)16-8-3-1-4-9-16)22-14-19-24-23-15-26(19)17-10-5-2-6-11-17/h15-18H,1-14H2,(H,22,27).
What are the key properties of 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide?
1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46990845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).