1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide

C25H35FN6O4 — CID 69369802

IUPAC1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCCCN3CCCC3=O)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C25H35FN6O4/c1-2-27-24(34)19-10-11-21(22(17-19)36-16-6-4-3-5-12-26)32-18-20(29-30-32)25(35)28-13-8-15-31-14-7-9-23(31)33/h10-11,17-18H,2-9,12-16H2,1H3,(H,27,34)(H,28,35)
InChIKeyBYHZRJAJKUHZOI-UHFFFAOYSA-N
MW502.59 g/mol
LogP2.67
Rot. Bonds15

About 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide

1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide (PubChem CID 69369802) has the molecular formula C25H35FN6O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
PubChem CID69369802
Molecular FormulaC25H35FN6O4
Molecular Weight502.59 g/mol
Exact Mass502.27
IUPAC Name1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCCCN3CCCC3=O)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C25H35FN6O4/c1-2-27-24(34)19-10-11-21(22(17-19)36-16-6-4-3-5-12-26)32-18-20(29-30-32)25(35)28-13-8-15-31-14-7-9-23(31)33/h10-11,17-18H,2-9,12-16H2,1H3,(H,27,34)(H,28,35)
InChIKeyBYHZRJAJKUHZOI-UHFFFAOYSA-N
XLogP2.67
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
CID 69369769
N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369215
1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide
CID 69369678
4-[4-(1,1-dihydroxy-1,3-thiazolidine-3-carbonyl)triazol-1-yl]-3-(6-fluorohexoxy)-N-(2,2,2-trifluoroethyl)benzamide
CID 69393217
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 87800807
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 87800570
N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800032
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
2-[2-ethoxy-4-[3-(2-oxoazepan-1-yl)propylcarbamoyl]phenoxy]acetic acid
CID 119179623
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1,3-dicarboxamide
CID 71224433
4-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 4789496
2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid
CID 122055052

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide (CID 69369802) is 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCCCN3CCCC3=O)nn2)c(OCCCCCCF)c1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide?
The InChIKey is BYHZRJAJKUHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN6O4/c1-2-27-24(34)19-10-11-21(22(17-19)36-16-6-4-3-5-12-26)32-18-20(29-30-32)25(35)28-13-8-15-31-14-7-9-23(31)33/h10-11,17-18H,2-9,12-16H2,1H3,(H,27,34)(H,28,35).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 2.67, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide is sourced from PubChem (CID 69369802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).