3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

C19H11ClF6N6O — CID 155775781

IUPAC3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)nn1-c1ccc(C#N)nc1
InChIInChI=1S/C19H11ClF6N6O/c1-9(29-16(33)10-4-11(18(21,22)23)6-12(20)5-10)15-30-17(19(24,25)26)31-32(15)14-3-2-13(7-27)28-8-14/h2-6,8-9H,1H3,(H,29,33)/t9-/m0/s1
InChIKeyNOALFRYKRGXTDO-VIFPVBQESA-N
MW488.78 g/mol
LogP4.72
Rot. Bonds4

About 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 155775781) has the molecular formula C19H11ClF6N6O and a molecular weight of 488.78 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID155775781
Molecular FormulaC19H11ClF6N6O
Molecular Weight488.78 g/mol
Exact Mass488.06
IUPAC Name3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)nn1-c1ccc(C#N)nc1
InChIInChI=1S/C19H11ClF6N6O/c1-9(29-16(33)10-4-11(18(21,22)23)6-12(20)5-10)15-30-17(19(24,25)26)31-32(15)14-3-2-13(7-27)28-8-14/h2-6,8-9H,1H3,(H,29,33)/t9-/m0/s1
InChIKeyNOALFRYKRGXTDO-VIFPVBQESA-N
XLogP4.72
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.78
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 155775781) is 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)nn1-c1ccc(C#N)nc1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NOALFRYKRGXTDO-VIFPVBQESA-N. The full InChI is InChI=1S/C19H11ClF6N6O/c1-9(29-16(33)10-4-11(18(21,22)23)6-12(20)5-10)15-30-17(19(24,25)26)31-32(15)14-3-2-13(7-27)28-8-14/h2-6,8-9H,1H3,(H,29,33)/t9-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 488.78 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[2-(6-cyano-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155775781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).