1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide

C23H23F3N6O — CID 118093054

About 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide

1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 118093054) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 118093054
• Molecular Formula: C23H23F3N6O
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.19
• IUPAC Name: 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncc(N3CCC(C(N)=O)CC3)c2)c1
• InChI: InChI=1S/C23H23F3N6O/c1-14-8-16(10-18(9-14)30-22-29-5-2-20(31-22)23(24,25)26)17-11-19(13-28-12-17)32-6-3-15(4-7-32)21(27)33/h2,5,8-13,15H,3-4,6-7H2,1H3,(H2,27,33)(H,29,30,31)
• InChIKey: GHKNZFVCCZKORA-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide (CID 118093054) is 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncc(N3CCC(C(N)=O)CC3)c2)c1.

What is the InChIKey of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is GHKNZFVCCZKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14-8-16(10-18(9-14)30-22-29-5-2-20(31-22)23(24,25)26)17-11-19(13-28-12-17)32-6-3-15(4-7-32)21(27)33/h2,5,8-13,15H,3-4,6-7H2,1H3,(H2,27,33)(H,29,30,31).

What are the key properties of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide?

1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 118093054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).