2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide

C30H30ClF6N3O2 — CID 11250522

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 11250522) has the molecular formula C30H30ClF6N3O2 and a molecular weight of 614.03 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 11250522
• Molecular Formula: C30H30ClF6N3O2
• Molecular Weight: 614.03 g/mol
• Exact Mass: 613.19
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(NC2CCC(O)CC2)cc1-c1ccccc1Cl
• InChI: InChI=1S/C30H30ClF6N3O2/c1-28(2,17-12-18(29(32,33)34)14-19(13-17)30(35,36)37)27(42)40(3)25-16-38-26(39-20-8-10-21(41)11-9-20)15-23(25)22-6-4-5-7-24(22)31/h4-7,12-16,20-21,41H,8-11H2,1-3H3,(H,38,39)
• InChIKey: ODJBQZUAEQVKRC-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.03
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide (CID 11250522) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(NC2CCC(O)CC2)cc1-c1ccccc1Cl.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is ODJBQZUAEQVKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF6N3O2/c1-28(2,17-12-18(29(32,33)34)14-19(13-17)30(35,36)37)27(42)40(3)25-16-38-26(39-20-8-10-21(41)11-9-20)15-23(25)22-6-4-5-7-24(22)31/h4-7,12-16,20-21,41H,8-11H2,1-3H3,(H,38,39).

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 614.03 g/mol, XLogP of 8.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11250522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).