(1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide

C19H25N5O4 — CID 156585035

IUPAC(1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(CC(=O)N[C@@H]2CC[C@H](C(=O)NCc3ncn[nH]3)C[C@H]2O)c1
InChIInChI=1S/C19H25N5O4/c1-28-14-4-2-3-12(7-14)8-18(26)23-15-6-5-13(9-16(15)25)19(27)20-10-17-21-11-22-24-17/h2-4,7,11,13,15-16,25H,5-6,8-10H2,1H3,(H,20,27)(H,23,26)(H,21,22,24)/t13-,15+,16+/m0/s1
InChIKeyFOQABDLDDQOGSK-NUEKZKHPSA-N
MW387.44 g/mol
LogP0.32
Rot. Bonds7

About (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide

(1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 156585035) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
PubChem CID156585035
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name(1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(CC(=O)N[C@@H]2CC[C@H](C(=O)NCc3ncn[nH]3)C[C@H]2O)c1
InChIInChI=1S/C19H25N5O4/c1-28-14-4-2-3-12(7-14)8-18(26)23-15-6-5-13(9-16(15)25)19(27)20-10-17-21-11-22-24-17/h2-4,7,11,13,15-16,25H,5-6,8-10H2,1H3,(H,20,27)(H,23,26)(H,21,22,24)/t13-,15+,16+/m0/s1
InChIKeyFOQABDLDDQOGSK-NUEKZKHPSA-N
XLogP0.32
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(3-methoxyphenyl)-N-(3-methylpiperidin-4-yl)acetamide;hydrochloride
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N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
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CID 135114422
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N-[2-(hydroxymethyl)cyclohexyl]-2-(3-methoxyphenyl)acetamide
CID 103798501
2-(3-methoxyphenyl)-N-[4-(methylamino)cyclohexyl]acetamide
CID 43653164
(1S,3S,4S)-3-[3-(benzimidazol-1-yl)propanoylamino]-4-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide;formic acid
CID 163341067

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide (CID 156585035) is (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide is COc1cccc(CC(=O)N[C@@H]2CC[C@H](C(=O)NCc3ncn[nH]3)C[C@H]2O)c1.
What is the InChIKey of (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is FOQABDLDDQOGSK-NUEKZKHPSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-28-14-4-2-3-12(7-14)8-18(26)23-15-6-5-13(9-16(15)25)19(27)20-10-17-21-11-22-24-17/h2-4,7,11,13,15-16,25H,5-6,8-10H2,1H3,(H,20,27)(H,23,26)(H,21,22,24)/t13-,15+,16+/m0/s1.
What are the key properties of (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide?
(1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 156585035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).