2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid

C17H20F3N5O3 — CID 124683822

IUPAC2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C17H20F3N5O3/c1-3-11(2)24(8-16(27)28)7-15(26)23-13-6-12(17(18,19)20)4-5-14(13)25-10-21-9-22-25/h4-6,9-11H,3,7-8H2,1-2H3,(H,23,26)(H,27,28)/t11-/m0/s1
InChIKeyNRCXBZXHXNXXDL-NSHDSACASA-N
MW399.37 g/mol
LogP2.41
Rot. Bonds8

About 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid

2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid (PubChem CID 124683822) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid
PubChem CID124683822
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C17H20F3N5O3/c1-3-11(2)24(8-16(27)28)7-15(26)23-13-6-12(17(18,19)20)4-5-14(13)25-10-21-9-22-25/h4-6,9-11H,3,7-8H2,1-2H3,(H,23,26)(H,27,28)/t11-/m0/s1
InChIKeyNRCXBZXHXNXXDL-NSHDSACASA-N
XLogP2.41
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8692735
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
N-(2-methylphenyl)-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]-propylamino]acetamide
CID 27221691
2-[methyl(3-phenoxypropyl)amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 37116926
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9045876
2-[4-(propan-2-ylamino)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 56542806
2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34967526
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid (CID 124683822) is 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid is CC[C@H](C)N(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid?
The InChIKey is NRCXBZXHXNXXDL-NSHDSACASA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-3-11(2)24(8-16(27)28)7-15(26)23-13-6-12(17(18,19)20)4-5-14(13)25-10-21-9-22-25/h4-6,9-11H,3,7-8H2,1-2H3,(H,23,26)(H,27,28)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid?
2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid has a molecular weight of 399.37 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetic acid is sourced from PubChem (CID 124683822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).