N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide

C20H20F3N5O — CID 59355011

IUPACN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1ncnc1-c1ccc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O/c1-28-18(25-12-26-28)13-6-8-14(9-7-13)19(29)27-16(11-24)10-15-4-2-3-5-17(15)20(21,22)23/h2-9,12,16H,10-11,24H2,1H3,(H,27,29)/t16-/m0/s1
InChIKeyZFTLBMUSFJFDDC-INIZCTEOSA-N
MW403.41 g/mol
LogP2.80
Rot. Bonds6

About N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 59355011) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
PubChem CID59355011
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC NameN-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1ncnc1-c1ccc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N5O/c1-28-18(25-12-26-28)13-6-8-14(9-7-13)19(29)27-16(11-24)10-15-4-2-3-5-17(15)20(21,22)23/h2-9,12,16H,10-11,24H2,1H3,(H,27,29)/t16-/m0/s1
InChIKeyZFTLBMUSFJFDDC-INIZCTEOSA-N
XLogP2.80
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 59355000
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(2-methylpyrazol-3-yl)furan-3-carboxamide
CID 24997112
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 74382819
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 24994372
N-[(2R)-1-amino-3-phenylpropan-2-yl]-3-chloro-4-(2-methyl-1,2,4-triazol-3-yl)benzamide
CID 25051158
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-1-methyl-5-(2-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 24997128
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-fluoro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 74382161
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylthiophene-2-carboxamide
CID 24994072
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chloro-1-methylpyrazol-5-yl)-5-methylthiophene-2-carboxamide
CID 24993753
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide
CID 74381648
4-(5-chloro-3-methyltriazol-4-yl)-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 59354989
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-chloro-4-(4-fluoro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
CID 24996591

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide (CID 59355011) is N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide is Cn1ncnc1-c1ccc(C(=O)N[C@H](CN)Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is ZFTLBMUSFJFDDC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-28-18(25-12-26-28)13-6-8-14(9-7-13)19(29)27-16(11-24)10-15-4-2-3-5-17(15)20(21,22)23/h2-9,12,16H,10-11,24H2,1H3,(H,27,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide?
N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 403.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-methyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 59355011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).