2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide

C29H28ClF6N3O2 — CID 86597682

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 86597682) has the molecular formula C29H28ClF6N3O2 and a molecular weight of 600.00 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 86597682
• Molecular Formula: C29H28ClF6N3O2
• Molecular Weight: 600.00 g/mol
• Exact Mass: 599.18
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]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(N[C@@H]2CCC[C@H]2O)cc1-c1ccccc1Cl
• InChI: InChI=1S/C29H28ClF6N3O2/c1-27(2,16-11-17(28(31,32)33)13-18(12-16)29(34,35)36)26(41)39(3)23-15-37-25(38-22-9-6-10-24(22)40)14-20(23)19-7-4-5-8-21(19)30/h4-5,7-8,11-15,22,24,40H,6,9-10H2,1-3H3,(H,37,38)/t22-,24-/m1/s1
• InChIKey: BCTRWMATLIUUFO-ISKFKSNPSA-N
• XLogP: 7.71
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.00
LogP ≤ 5	7.71
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-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide (CID 86597682) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]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(N[C@@H]2CCC[C@H]2O)cc1-c1ccccc1Cl.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is BCTRWMATLIUUFO-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H28ClF6N3O2/c1-27(2,16-11-17(28(31,32)33)13-18(12-16)29(34,35)36)26(41)39(3)23-15-37-25(38-22-9-6-10-24(22)40)14-20(23)19-7-4-5-8-21(19)30/h4-5,7-8,11-15,22,24,40H,6,9-10H2,1-3H3,(H,37,38)/t22-,24-/m1/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 600.00 g/mol, XLogP of 7.71, 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-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 86597682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).