3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one

C59H66ClF6N3O2 — CID 91385905

IUPAC3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(C(C)C)cc2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CC(C)C)c2ccc(Cl)cn2)c1
InChIInChI=1S/C30H34F3NO.C29H32ClF3N2O/c1-19(2)15-29(21(5)35)25-16-24(23-7-11-26(12-8-23)30(31,32)33)17-28(18-25)34(6)27-13-9-22(10-14-27)20(3)4;1-18(2)12-27(20(5)36)23-13-22(21-6-8-24(9-7-21)29(31,32)33)14-26(15-23)35(17-19(3)4)28-11-10-25(30)16-34-28/h7-14,16-20,29H,15H2,1-6H3;6-11,13-16,18-19,27H,12,17H2,1-5H3
InChIKeyGPPGDGVVSVDBGG-UHFFFAOYSA-N
MW998.64 g/mol
LogP17.92
Rot. Bonds17

About 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one

3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one (PubChem CID 91385905) has the molecular formula C59H66ClF6N3O2 and a molecular weight of 998.64 g/mol. Its IUPAC name is 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one.

Molecular Properties

Compound Name3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
PubChem CID91385905
Molecular FormulaC59H66ClF6N3O2
Molecular Weight998.64 g/mol
Exact Mass997.47
IUPAC Name3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(C(C)C)cc2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CC(C)C)c2ccc(Cl)cn2)c1
InChIInChI=1S/C30H34F3NO.C29H32ClF3N2O/c1-19(2)15-29(21(5)35)25-16-24(23-7-11-26(12-8-23)30(31,32)33)17-28(18-25)34(6)27-13-9-22(10-14-27)20(3)4;1-18(2)12-27(20(5)36)23-13-22(21-6-8-24(9-7-21)29(31,32)33)14-26(15-23)35(17-19(3)4)28-11-10-25(30)16-34-28/h7-14,16-20,29H,15H2,1-6H3;6-11,13-16,18-19,27H,12,17H2,1-5H3
InChIKeyGPPGDGVVSVDBGG-UHFFFAOYSA-N
XLogP17.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.64
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The IUPAC name of 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one (CID 91385905) is 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one.
What is the SMILES notation for 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The canonical SMILES for 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one is CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(C(C)C)cc2)c1.CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CC(C)C)c2ccc(Cl)cn2)c1.
What is the InChIKey of 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The InChIKey is GPPGDGVVSVDBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO.C29H32ClF3N2O/c1-19(2)15-29(21(5)35)25-16-24(23-7-11-26(12-8-23)30(31,32)33)17-28(18-25)34(6)27-13-9-22(10-14-27)20(3)4;1-18(2)12-27(20(5)36)23-13-22(21-6-8-24(9-7-21)29(31,32)33)14-26(15-23)35(17-19(3)4)28-11-10-25(30)16-34-28/h7-14,16-20,29H,15H2,1-6H3;6-11,13-16,18-19,27H,12,17H2,1-5H3.
What are the key properties of 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one has a molecular weight of 998.64 g/mol, XLogP of 17.92, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-(N-methyl-4-propan-2-ylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one is sourced from PubChem (CID 91385905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).