N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

C23H29F4N5O3 — CID 69369215

IUPACN-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NC3CCCC3)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C23H29F4N5O3/c24-11-5-1-2-6-12-35-20-13-16(21(33)28-15-23(25,26)27)9-10-19(20)32-14-18(30-31-32)22(34)29-17-7-3-4-8-17/h9-10,13-14,17H,1-8,11-12,15H2,(H,28,33)(H,29,34)
InChIKeyZPZRDOZZSYXTEN-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.14
Rot. Bonds12

About N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 69369215) has the molecular formula C23H29F4N5O3 and a molecular weight of 499.51 g/mol. Its IUPAC name is N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
PubChem CID69369215
Molecular FormulaC23H29F4N5O3
Molecular Weight499.51 g/mol
Exact Mass499.22
IUPAC NameN-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NC3CCCC3)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C23H29F4N5O3/c24-11-5-1-2-6-12-35-20-13-16(21(33)28-15-23(25,26)27)9-10-19(20)32-14-18(30-31-32)22(34)29-17-7-3-4-8-17/h9-10,13-14,17H,1-8,11-12,15H2,(H,28,33)(H,29,34)
InChIKeyZPZRDOZZSYXTEN-UHFFFAOYSA-N
XLogP4.14
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
CID 69369802
N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87799992
N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369118
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide
CID 87800170
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
CID 69369769
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 87799945
1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide
CID 69368869
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-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide
CID 87800280
N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68514420
N-cyclohexyl-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 53332665

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 69369215) is N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NC3CCCC3)nn2)c(OCCCCCCF)c1.
What is the InChIKey of N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The InChIKey is ZPZRDOZZSYXTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N5O3/c24-11-5-1-2-6-12-35-20-13-16(21(33)28-15-23(25,26)27)9-10-19(20)32-14-18(30-31-32)22(34)29-17-7-3-4-8-17/h9-10,13-14,17H,1-8,11-12,15H2,(H,28,33)(H,29,34).
What are the key properties of N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 69369215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).