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

C21H30FN5O4 — CID 69369769

IUPAC1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NC(C)CO)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C21H30FN5O4/c1-3-23-20(29)16-8-9-18(19(12-16)31-11-7-5-4-6-10-22)27-13-17(25-26-27)21(30)24-15(2)14-28/h8-9,12-13,15,28H,3-7,10-11,14H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyINDKTVRQURGMCK-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.04
Rot. Bonds13

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

1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide (PubChem CID 69369769) has the molecular formula C21H30FN5O4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
PubChem CID69369769
Molecular FormulaC21H30FN5O4
Molecular Weight435.50 g/mol
Exact Mass435.23
IUPAC Name1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NC(C)CO)nn2)c(OCCCCCCF)c1
InChIInChI=1S/C21H30FN5O4/c1-3-23-20(29)16-8-9-18(19(12-16)31-11-7-5-4-6-10-22)27-13-17(25-26-27)21(30)24-15(2)14-28/h8-9,12-13,15,28H,3-7,10-11,14H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyINDKTVRQURGMCK-UHFFFAOYSA-N
XLogP2.04
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.04
H-Bond Donors ≤ 53
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-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
CID 69369802
N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800448
N-cyclopentyl-1-[2-(6-fluorohexoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369215
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
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 87800807
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-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide
CID 87800280
1-[2-[(2,6-difluorophenyl)methoxy]-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68518230
1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide
CID 87800049
N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800708

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide (CID 69369769) is 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NC(C)CO)nn2)c(OCCCCCCF)c1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide?
The InChIKey is INDKTVRQURGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O4/c1-3-23-20(29)16-8-9-18(19(12-16)31-11-7-5-4-6-10-22)27-13-17(25-26-27)21(30)24-15(2)14-28/h8-9,12-13,15,28H,3-7,10-11,14H2,1-2H3,(H,23,29)(H,24,30).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 2.04, 13 rotatable bonds, 3 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-(1-hydroxypropan-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 69369769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).