3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid

C11H12F3N3O3 — CID 122089428

IUPAC3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C11H12F3N3O3/c1-17(5-3-9(18)19)10(20)16-8-6-7(2-4-15-8)11(12,13)14/h2,4,6H,3,5H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyGMCMFJRAWKJAOP-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.04
Rot. Bonds4

About 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid

3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid (PubChem CID 122089428) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
PubChem CID122089428
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C11H12F3N3O3/c1-17(5-3-9(18)19)10(20)16-8-6-7(2-4-15-8)11(12,13)14/h2,4,6H,3,5H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyGMCMFJRAWKJAOP-UHFFFAOYSA-N
XLogP2.04
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424
methyl 2-[methoxy-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]acetate
CID 144825954
3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid
CID 122091894
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
1-(1,1-dimethoxypropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]urea;1-(1,1-dimethoxypropan-2-yl)-1-methylurea
CID 122604759
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 141350962
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760
2,2,3,3,4,4-hexafluoro-N-[4-(trifluoromethyl)-2-pyridinyl]pentanamide
CID 170315431
N-methyl-4-(trifluoromethyl)pyridin-2-amine;hydrochloride
CID 175492104
3-[methyl-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 122073939

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid (CID 122089428) is 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid?
The InChIKey is GMCMFJRAWKJAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-17(5-3-9(18)19)10(20)16-8-6-7(2-4-15-8)11(12,13)14/h2,4,6H,3,5H2,1H3,(H,18,19)(H,15,16,20).
What are the key properties of 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid?
3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid has a molecular weight of 291.23 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122089428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).