N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C25H22F3N3O2 — CID 127053912

IUPACN-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(C#N)cc2)cn1C(C)C
InChIInChI=1S/C25H22F3N3O2/c1-15(2)31-14-21(24(33)30-13-18-9-7-17(12-29)8-10-18)23(32)22(16(31)3)19-5-4-6-20(11-19)25(26,27)28/h4-11,14-15H,13H2,1-3H3,(H,30,33)
InChIKeyWPIIIARRGMSLHK-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.23
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 127053912) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID127053912
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC NameN-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(C#N)cc2)cn1C(C)C
InChIInChI=1S/C25H22F3N3O2/c1-15(2)31-14-21(24(33)30-13-18-9-7-17(12-29)8-10-18)23(32)22(16(31)3)19-5-4-6-20(11-19)25(26,27)28/h4-11,14-15H,13H2,1-3H3,(H,30,33)
InChIKeyWPIIIARRGMSLHK-UHFFFAOYSA-N
XLogP5.23
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 127053912) is N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(C#N)cc2)cn1C(C)C.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is WPIIIARRGMSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-15(2)31-14-21(24(33)30-13-18-9-7-17(12-29)8-10-18)23(32)22(16(31)3)19-5-4-6-20(11-19)25(26,27)28/h4-11,14-15H,13H2,1-3H3,(H,30,33).
What are the key properties of N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 127053912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).