N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide

C20H29N5O2 — CID 171159032

IUPACN-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide
SMILESCn1nc(-c2cccnc2)nc1[C@H]1CC[C@@H](O)[C@H](NC(=O)CC(C)(C)C)C1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)11-17(27)22-15-10-13(7-8-16(15)26)19-23-18(24-25(19)4)14-6-5-9-21-12-14/h5-6,9,12-13,15-16,26H,7-8,10-11H2,1-4H3,(H,22,27)/t13-,15+,16+/m0/s1
InChIKeyZFSGPUNHXNNDEK-NUEKZKHPSA-N
MW371.49 g/mol
LogP2.43
Rot. Bonds4

About N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide

N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide (PubChem CID 171159032) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide
PubChem CID171159032
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide
SMILESCn1nc(-c2cccnc2)nc1[C@H]1CC[C@@H](O)[C@H](NC(=O)CC(C)(C)C)C1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)11-17(27)22-15-10-13(7-8-16(15)26)19-23-18(24-25(19)4)14-6-5-9-21-12-14/h5-6,9,12-13,15-16,26H,7-8,10-11H2,1-4H3,(H,22,27)/t13-,15+,16+/m0/s1
InChIKeyZFSGPUNHXNNDEK-NUEKZKHPSA-N
XLogP2.43
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
CID 171159100
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide
CID 171159109
1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171158939
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea
CID 171159203
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171159204
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]pyrazine-2-carboxamide
CID 171158986
N-(3-cyclobutyl-5-pyridin-3-ylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 118692456
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064
1-methyl-N-[(1R,2R)-2-methylcyclopropyl]-3-pyridin-3-ylpyrazole-5-carboxamide
CID 138029000
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 171158983
(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159233
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
CID 156753007

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide (CID 171159032) is N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide is Cn1nc(-c2cccnc2)nc1[C@H]1CC[C@@H](O)[C@H](NC(=O)CC(C)(C)C)C1.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide?
The InChIKey is ZFSGPUNHXNNDEK-NUEKZKHPSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-20(2,3)11-17(27)22-15-10-13(7-8-16(15)26)19-23-18(24-25(19)4)14-6-5-9-21-12-14/h5-6,9,12-13,15-16,26H,7-8,10-11H2,1-4H3,(H,22,27)/t13-,15+,16+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide?
N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide has a molecular weight of 371.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 171159032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).