1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C31H28F3N5O3 — CID 138722269

About 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 138722269) has the molecular formula C31H28F3N5O3 and a molecular weight of 575.59 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 138722269
• Molecular Formula: C31H28F3N5O3
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.21
• IUPAC Name: 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccc(NC4CCC(O)CC4)cc3)c2)c1
• InChI: InChI=1S/C31H28F3N5O3/c32-31(33,34)28-17-27(39(38-28)25-6-1-3-19(15-25)18-35)30(42)37-24-5-2-4-21(16-24)29(41)20-7-9-22(10-8-20)36-23-11-13-26(40)14-12-23/h1-10,15-17,23,26,29,36,40-41H,11-14H2,(H,37,42)
• InChIKey: LELNWTDQWXJEPD-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 123.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 138722269) is 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ccc(NC4CCC(O)CC4)cc3)c2)c1.

What is the InChIKey of 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is LELNWTDQWXJEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O3/c32-31(33,34)28-17-27(39(38-28)25-6-1-3-19(15-25)18-35)30(42)37-24-5-2-4-21(16-24)29(41)20-7-9-22(10-8-20)36-23-11-13-26(40)14-12-23/h1-10,15-17,23,26,29,36,40-41H,11-14H2,(H,37,42).

What are the key properties of 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 575.59 g/mol, XLogP of 5.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 138722269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).