4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid

C14H17F3N2O3 — CID 120528438

IUPAC4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1cccnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-8(2)6-9(13(21)22)7-19-12(20)10-4-3-5-18-11(10)14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYQBSAXXIXPVJRN-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.58
Rot. Bonds6

About 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid

4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid (PubChem CID 120528438) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
PubChem CID120528438
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1cccnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-8(2)6-9(13(21)22)7-19-12(20)10-4-3-5-18-11(10)14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYQBSAXXIXPVJRN-UHFFFAOYSA-N
XLogP2.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
CID 120528641
2-[(2-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120533076
2-[(4-ethoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120524880
2,2-dimethyl-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120527844
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
2-[[(3-fluoro-2-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 122108013
2-(trifluoromethyl)pyridine-3-carbohydrazide
CID 67037194
N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 58243821
N-(2-ethyl-3-hydroxy-2-methylbutyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 102562564
2-methyl-3-[methyl-[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120524125
4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid
CID 120528498
2-[[[2-(ethylsulfonylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 119253441

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid (CID 120528438) is 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid is CC(C)CC(CNC(=O)c1cccnc1C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid?
The InChIKey is YQBSAXXIXPVJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-8(2)6-9(13(21)22)7-19-12(20)10-4-3-5-18-11(10)14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid has a molecular weight of 318.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 120528438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).