N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide

C29H31F3N6O3 — CID 58826486

About N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide

N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide (PubChem CID 58826486) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide
• PubChem CID: 58826486
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(N(C)C(=O)Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)ccn1
• InChI: InChI=1S/C29H31F3N6O3/c1-18-7-8-19(15-22(18)36-28(41)37(3)21-11-12-34-24(17-21)27(40)33-2)26(39)35-23-16-20(29(30,31)32)9-10-25(23)38-13-5-4-6-14-38/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,33,40)(H,35,39)(H,36,41)
• InChIKey: CTAWXZOJXMHFPP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide (CID 58826486) is N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide is CNC(=O)c1cc(N(C)C(=O)Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)ccn1.

What is the InChIKey of N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide?

The InChIKey is CTAWXZOJXMHFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-18-7-8-19(15-22(18)36-28(41)37(3)21-11-12-34-24(17-21)27(40)33-2)26(39)35-23-16-20(29(30,31)32)9-10-25(23)38-13-5-4-6-14-38/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,33,40)(H,35,39)(H,36,41).

What are the key properties of N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide?

N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 58826486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).