N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

C27H32F3N5O3 — CID 69369118

IUPACN-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESC=CCCCOc1cc(C(=O)NCC(F)(F)F)ccc1-n1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C27H32F3N5O3/c1-2-3-4-7-38-23-11-20(24(36)31-16-27(28,29)30)5-6-22(23)35-15-21(33-34-35)25(37)32-26-12-17-8-18(13-26)10-19(9-17)14-26/h2,5-6,11,15,17-19H,1,3-4,7-10,12-14,16H2,(H,31,36)(H,32,37)
InChIKeySOSLTWCKPCBMOZ-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.60
Rot. Bonds10

About N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 69369118) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
PubChem CID69369118
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC NameN-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESC=CCCCOc1cc(C(=O)NCC(F)(F)F)ccc1-n1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C27H32F3N5O3/c1-2-3-4-7-38-23-11-20(24(36)31-16-27(28,29)30)5-6-22(23)35-15-21(33-34-35)25(37)32-26-12-17-8-18(13-26)10-19(9-17)14-26/h2,5-6,11,15,17-19H,1,3-4,7-10,12-14,16H2,(H,31,36)(H,32,37)
InChIKeySOSLTWCKPCBMOZ-UHFFFAOYSA-N
XLogP4.60
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369215
1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide
CID 87800049
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-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-(2-pyridin-2-ylethyl)triazole-4-carboxamide
CID 69369678
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide
CID 87800170
N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87799992
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
N-(1-adamantyl)-3,4-dipentoxybenzamide
CID 44759498
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
CID 69369769
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 87800807
N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800448
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 87800570

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 69369118) is N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is C=CCCCOc1cc(C(=O)NCC(F)(F)F)ccc1-n1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The InChIKey is SOSLTWCKPCBMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-2-3-4-7-38-23-11-20(24(36)31-16-27(28,29)30)5-6-22(23)35-15-21(33-34-35)25(37)32-26-12-17-8-18(13-26)10-19(9-17)14-26/h2,5-6,11,15,17-19H,1,3-4,7-10,12-14,16H2,(H,31,36)(H,32,37).
What are the key properties of N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 69369118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).