2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide

C54H50ClF12N7O2 — CID 87940562

About 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide (PubChem CID 87940562) has the molecular formula C54H50ClF12N7O2 and a molecular weight of 1092.47 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide
• PubChem CID: 87940562
• Molecular Formula: C54H50ClF12N7O2
• Molecular Weight: 1092.47 g/mol
• Exact Mass: 1091.35
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide
• SMILES: Cc1ccccc1-c1cc(N2CCNCC2)ncc1N(C)C(=O)C(C)(CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(C)C)cc1-c1ccccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C54H50ClF12N7O2/c1-31-12-8-9-13-38(31)40-27-46(73-18-16-68-17-19-73)70-28-43(40)72(7)48(76)50(4,33-22-36(53(62,63)64)25-37(23-33)54(65,66)67)30-74(44-29-69-45(71(5)6)26-41(44)39-14-10-11-15-42(39)55)47(75)49(2,3)32-20-34(51(56,57)58)24-35(21-32)52(59,60)61/h8-15,20-29,68H,16-19,30H2,1-7H3
• InChIKey: LRVWVOHXLJTCRE-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 84.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.47
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide (CID 87940562) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide is Cc1ccccc1-c1cc(N2CCNCC2)ncc1N(C)C(=O)C(C)(CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N(C)C)cc1-c1ccccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide?

The InChIKey is LRVWVOHXLJTCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50ClF12N7O2/c1-31-12-8-9-13-38(31)40-27-46(73-18-16-68-17-19-73)70-28-43(40)72(7)48(76)50(4,33-22-36(53(62,63)64)25-37(23-33)54(65,66)67)30-74(44-29-69-45(71(5)6)26-41(44)39-14-10-11-15-42(39)55)47(75)49(2,3)32-20-34(51(56,57)58)24-35(21-32)52(59,60)61/h8-15,20-29,68H,16-19,30H2,1-7H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide has a molecular weight of 1092.47 g/mol, XLogP of 13.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[4-(2-chlorophenyl)-6-(dimethylamino)-3-pyridinyl]amino]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide is sourced from PubChem (CID 87940562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).