2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C19H23FN4O4 — CID 120547998

IUPAC2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCC(C)c1nc(C(=O)NC(C(=O)O)C2CCCOC2)nn1-c1cccc(F)c1
InChIInChI=1S/C19H23FN4O4/c1-11(2)17-22-16(23-24(17)14-7-3-6-13(20)9-14)18(25)21-15(19(26)27)12-5-4-8-28-10-12/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,21,25)(H,26,27)
InChIKeyNMPYNWXCNIHPPS-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.14
Rot. Bonds6

About 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547998) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547998
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCC(C)c1nc(C(=O)NC(C(=O)O)C2CCCOC2)nn1-c1cccc(F)c1
InChIInChI=1S/C19H23FN4O4/c1-11(2)17-22-16(23-24(17)14-7-3-6-13(20)9-14)18(25)21-15(19(26)27)12-5-4-8-28-10-12/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,21,25)(H,26,27)
InChIKeyNMPYNWXCNIHPPS-UHFFFAOYSA-N
XLogP2.14
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548589
1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 119511614
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548477
N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 138995011
2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548037
2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547481
2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549037
(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547998) is 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is CC(C)c1nc(C(=O)NC(C(=O)O)C2CCCOC2)nn1-c1cccc(F)c1.
What is the InChIKey of 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is NMPYNWXCNIHPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-11(2)17-22-16(23-24(17)14-7-3-6-13(20)9-14)18(25)21-15(19(26)27)12-5-4-8-28-10-12/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,21,25)(H,26,27).
What are the key properties of 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 390.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).