N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide

C21H30N4O3 — CID 171158969

IUPACN-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide
SMILESCOCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3cccc(C)c3)C2)n(C(C)C)n1
InChIInChI=1S/C21H30N4O3/c1-13(2)25-20(23-19(24-25)12-28-4)15-8-9-18(26)17(11-15)22-21(27)16-7-5-6-14(3)10-16/h5-7,10,13,15,17-18,26H,8-9,11-12H2,1-4H3,(H,22,27)/t15-,17+,18+/m0/s1
InChIKeyTYAPUKACNZBXOG-CGTJXYLNSA-N
MW386.50 g/mol
LogP2.74
Rot. Bonds6

About N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide

N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide (PubChem CID 171158969) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide
PubChem CID171158969
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide
SMILESCOCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3cccc(C)c3)C2)n(C(C)C)n1
InChIInChI=1S/C21H30N4O3/c1-13(2)25-20(23-19(24-25)12-28-4)15-8-9-18(26)17(11-15)22-21(27)16-7-5-6-14(3)10-16/h5-7,10,13,15,17-18,26H,8-9,11-12H2,1-4H3,(H,22,27)/t15-,17+,18+/m0/s1
InChIKeyTYAPUKACNZBXOG-CGTJXYLNSA-N
XLogP2.74
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.74
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]-3-methylbenzamide
CID 171159109
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
CID 171159100
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
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 170027070
3-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 848103
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064
3-methyl-N-[(1S,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461212
3-methyl-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819611
N-(azetidin-3-yl)-3-methylbenzamide
CID 66186058
N-cyclooctyl-3-methylbenzamide
CID 966011

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide (CID 171158969) is N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide is COCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3cccc(C)c3)C2)n(C(C)C)n1.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide?
The InChIKey is TYAPUKACNZBXOG-CGTJXYLNSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-13(2)25-20(23-19(24-25)12-28-4)15-8-9-18(26)17(11-15)22-21(27)16-7-5-6-14(3)10-16/h5-7,10,13,15,17-18,26H,8-9,11-12H2,1-4H3,(H,22,27)/t15-,17+,18+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide?
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide has a molecular weight of 386.50 g/mol, XLogP of 2.74, 6 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-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide is sourced from PubChem (CID 171158969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).