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

C27H26ClF6N3O2 — CID 87304259

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304259) has the molecular formula C27H26ClF6N3O2 and a molecular weight of 573.97 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 87304259
• Molecular Formula: C27H26ClF6N3O2
• Molecular Weight: 573.97 g/mol
• Exact Mass: 573.16
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: C[C@H](CO)Nc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H26ClF6N3O2/c1-15(14-38)36-23-12-20(19-7-5-6-8-21(19)28)22(13-35-23)37(4)24(39)25(2,3)16-9-17(26(29,30)31)11-18(10-16)27(32,33)34/h5-13,15,38H,14H2,1-4H3,(H,35,36)/t15-/m1/s1
• InChIKey: ZNBNHJFCUVHQJE-OAHLLOKOSA-N
• XLogP: 7.17
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.97
LogP ≤ 5	7.17
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-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304259) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide is C[C@H](CO)Nc1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is ZNBNHJFCUVHQJE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26ClF6N3O2/c1-15(14-38)36-23-12-20(19-7-5-6-8-21(19)28)22(13-35-23)37(4)24(39)25(2,3)16-9-17(26(29,30)31)11-18(10-16)27(32,33)34/h5-13,15,38H,14H2,1-4H3,(H,35,36)/t15-/m1/s1.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 573.97 g/mol, XLogP of 7.17, 7 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-[[(2R)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).