5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C30H20F6N4O5 — CID 46902904

IUPAC5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H19F3N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-13,15-16H,1H3,(H,34,36)(H,35,37);(H,6,7)
InChIKeyDAYMKYAADLWWNO-UHFFFAOYSA-N
MW630.50 g/mol
LogP6.79
Rot. Bonds6

About 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902904) has the molecular formula C30H20F6N4O5 and a molecular weight of 630.50 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46902904
Molecular FormulaC30H20F6N4O5
Molecular Weight630.50 g/mol
Exact Mass630.13
IUPAC Name5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H19F3N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-13,15-16H,1H3,(H,34,36)(H,35,37);(H,6,7)
InChIKeyDAYMKYAADLWWNO-UHFFFAOYSA-N
XLogP6.79
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 46902904) is 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DAYMKYAADLWWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-13,15-16H,1H3,(H,34,36)(H,35,37);(H,6,7).
What are the key properties of 5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-(4-cyanophenyl)-N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.50 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).