(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

C15H14ClF6N5O — CID 25470788

IUPAC(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C15H14ClF6N5O/c1-6(2)10(11(28)24-13-25-12(26-27-13)15(20,21)22)23-9-4-3-7(5-8(9)16)14(17,18)19/h3-6,10,23H,1-2H3,(H2,24,25,26,27,28)/t10-/m1/s1
InChIKeyQFYBVQLVAZZPEV-SNVBAGLBSA-N
MW429.75 g/mol
LogP4.57
Rot. Bonds5

About (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (PubChem CID 25470788) has the molecular formula C15H14ClF6N5O and a molecular weight of 429.75 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
PubChem CID25470788
Molecular FormulaC15H14ClF6N5O
Molecular Weight429.75 g/mol
Exact Mass429.08
IUPAC Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C15H14ClF6N5O/c1-6(2)10(11(28)24-13-25-12(26-27-13)15(20,21)22)23-9-4-3-7(5-8(9)16)14(17,18)19/h3-6,10,23H,1-2H3,(H2,24,25,26,27,28)/t10-/m1/s1
InChIKeyQFYBVQLVAZZPEV-SNVBAGLBSA-N
XLogP4.57
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
CID 119388228
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanamide
CID 2123941
N'-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 55944718
2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 60619145
(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 51868670
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 2112817
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-[2-(1H-indol-3-yl)ethyl]-3-methylbutanamide
CID 2112816
2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116424
2-[[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116423
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4833414
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 2997527

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide (CID 25470788) is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
The InChIKey is QFYBVQLVAZZPEV-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14ClF6N5O/c1-6(2)10(11(28)24-13-25-12(26-27-13)15(20,21)22)23-9-4-3-7(5-8(9)16)14(17,18)19/h3-6,10,23H,1-2H3,(H2,24,25,26,27,28)/t10-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide?
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide has a molecular weight of 429.75 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 25470788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).