N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide

C28H27F3N6O2 — CID 143483876

About N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide

N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide (PubChem CID 143483876) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide
• PubChem CID: 143483876
• Molecular Formula: C28H27F3N6O2
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide
• SMILES: O=C(NC1CCCCC1)c1cccc(C(O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1
• InChI: InChI=1S/C28H27F3N6O2/c29-28(30,31)24-15-23(20-8-5-13-32-16-20)36-37(24)22-11-12-25(33-17-22)35-27(39)19-7-4-6-18(14-19)26(38)34-21-9-2-1-3-10-21/h4-8,11-17,21,27,39H,1-3,9-10H2,(H,33,35)(H,34,38)
• InChIKey: XLLOTFWXKXDONJ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide?

The IUPAC name of N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide (CID 143483876) is N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide.

What is the SMILES notation for N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide?

The canonical SMILES for N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide is O=C(NC1CCCCC1)c1cccc(C(O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.

What is the InChIKey of N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide?

The InChIKey is XLLOTFWXKXDONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c29-28(30,31)24-15-23(20-8-5-13-32-16-20)36-37(24)22-11-12-25(33-17-22)35-27(39)19-7-4-6-18(14-19)26(38)34-21-9-2-1-3-10-21/h4-8,11-17,21,27,39H,1-3,9-10H2,(H,33,35)(H,34,38).

What are the key properties of N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide?

N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide has a molecular weight of 536.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[hydroxy-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]amino]methyl]benzamide is sourced from PubChem (CID 143483876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).