5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

C28H19F3N4O3 — CID 16745786

IUPAC5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCOc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H19F3N4O3/c1-38-25-11-19(26(36)34-23-4-2-3-22(12-23)28(29,30)31)10-24(13-25)35-27(37)21-9-20(15-33-16-21)18-7-5-17(14-32)6-8-18/h2-13,15-16H,1H3,(H,34,36)(H,35,37)
InChIKeyZYKCTTGPJCORCP-UHFFFAOYSA-N
MW516.48 g/mol
LogP6.15
Rot. Bonds6

About 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 16745786) has the molecular formula C28H19F3N4O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID16745786
Molecular FormulaC28H19F3N4O3
Molecular Weight516.48 g/mol
Exact Mass516.14
IUPAC Name5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCOc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H19F3N4O3/c1-38-25-11-19(26(36)34-23-4-2-3-22(12-23)28(29,30)31)10-24(13-25)35-27(37)21-9-20(15-33-16-21)18-7-5-17(14-32)6-8-18/h2-13,15-16H,1H3,(H,34,36)(H,35,37)
InChIKeyZYKCTTGPJCORCP-UHFFFAOYSA-N
XLogP6.15
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (CID 16745786) is 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is COc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is ZYKCTTGPJCORCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3/c1-38-25-11-19(26(36)34-23-4-2-3-22(12-23)28(29,30)31)10-24(13-25)35-27(37)21-9-20(15-33-16-21)18-7-5-17(14-32)6-8-18/h2-13,15-16H,1H3,(H,34,36)(H,35,37).
What are the key properties of 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 16745786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).