(1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide

C20H28N6O3 — CID 162634607

IUPAC(1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCCCn2ccnn2)CC[C@H]1NC(=O)Nc1ccccc1
InChIInChI=1S/C20H28N6O3/c1-29-18-14-15(19(27)21-10-5-12-26-13-11-22-25-26)8-9-17(18)24-20(28)23-16-6-3-2-4-7-16/h2-4,6-7,11,13,15,17-18H,5,8-10,12,14H2,1H3,(H,21,27)(H2,23,24,28)/t15-,17+,18+/m0/s1
InChIKeyIIKOQIISYFAAGF-CGTJXYLNSA-N
MW400.48 g/mol
LogP1.79
Rot. Bonds8

About (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide

(1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide (PubChem CID 162634607) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide
PubChem CID162634607
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name(1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCCCn2ccnn2)CC[C@H]1NC(=O)Nc1ccccc1
InChIInChI=1S/C20H28N6O3/c1-29-18-14-15(19(27)21-10-5-12-26-13-11-22-25-26)8-9-17(18)24-20(28)23-16-6-3-2-4-7-16/h2-4,6-7,11,13,15,17-18H,5,8-10,12,14H2,1H3,(H,21,27)(H2,23,24,28)/t15-,17+,18+/m0/s1
InChIKeyIIKOQIISYFAAGF-CGTJXYLNSA-N
XLogP1.79
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide (CID 162634607) is (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCCCn2ccnn2)CC[C@H]1NC(=O)Nc1ccccc1.
What is the InChIKey of (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide?
The InChIKey is IIKOQIISYFAAGF-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-29-18-14-15(19(27)21-10-5-12-26-13-11-22-25-26)8-9-17(18)24-20(28)23-16-6-3-2-4-7-16/h2-4,6-7,11,13,15,17-18H,5,8-10,12,14H2,1H3,(H,21,27)(H2,23,24,28)/t15-,17+,18+/m0/s1.
What are the key properties of (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide?
(1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-methoxy-4-(phenylcarbamoylamino)-N-[3-(triazol-1-yl)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162634607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).