2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

C25H22F3N5O2 — CID 146649872

IUPAC2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(N[C@@H](C)c2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N5O2/c1-16-8-6-7-11-21(16)22(34)30-24-31-23(29-17(2)18-9-4-3-5-10-18)32-33(24)19-12-14-20(15-13-19)35-25(26,27)28/h3-15,17H,1-2H3,(H2,29,30,31,32,34)/t17-/m0/s1
InChIKeyMDKYEQWVZDGGAN-KRWDZBQOSA-N
MW481.48 g/mol
LogP5.90
Rot. Bonds7

About 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 146649872) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID146649872
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(N[C@@H](C)c2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N5O2/c1-16-8-6-7-11-21(16)22(34)30-24-31-23(29-17(2)18-9-4-3-5-10-18)32-33(24)19-12-14-20(15-13-19)35-25(26,27)28/h3-15,17H,1-2H3,(H2,29,30,31,32,34)/t17-/m0/s1
InChIKeyMDKYEQWVZDGGAN-KRWDZBQOSA-N
XLogP5.90
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 146649872) is 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is Cc1ccccc1C(=O)Nc1nc(N[C@@H](C)c2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is MDKYEQWVZDGGAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-16-8-6-7-11-21(16)22(34)30-24-31-23(29-17(2)18-9-4-3-5-10-18)32-33(24)19-12-14-20(15-13-19)35-25(26,27)28/h3-15,17H,1-2H3,(H2,29,30,31,32,34)/t17-/m0/s1.
What are the key properties of 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 481.48 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 146649872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).