3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C25H22F3N3O2 — CID 58187948

IUPAC3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C25H22F3N3O2/c1-14-4-7-22(21(8-14)12-29)18-9-19(23(32)25(26,27)28)11-20(10-18)24(33)31-16(3)17-6-5-15(2)30-13-17/h4-11,13,16,23,32H,1-3H3,(H,31,33)/t16-,23?/m1/s1
InChIKeyMZBIPGXJXLWHLY-ADRQNKRLSA-N
MW453.46 g/mol
LogP5.32
Rot. Bonds5

About 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 58187948) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID58187948
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C25H22F3N3O2/c1-14-4-7-22(21(8-14)12-29)18-9-19(23(32)25(26,27)28)11-20(10-18)24(33)31-16(3)17-6-5-15(2)30-13-17/h4-11,13,16,23,32H,1-3H3,(H,31,33)/t16-,23?/m1/s1
InChIKeyMZBIPGXJXLWHLY-ADRQNKRLSA-N
XLogP5.32
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 58187948) is 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)C(F)(F)F)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is MZBIPGXJXLWHLY-ADRQNKRLSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-14-4-7-22(21(8-14)12-29)18-9-19(23(32)25(26,27)28)11-20(10-18)24(33)31-16(3)17-6-5-15(2)30-13-17/h4-11,13,16,23,32H,1-3H3,(H,31,33)/t16-,23?/m1/s1.
What are the key properties of 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 453.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 58187948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).