3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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

C87H93ClF9N5O3 — CID 90837103

IUPAC3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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.[C-]#[N+]c1ccc(N(C)c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(C)=O)c2)cc1
InChIInChI=1S/C30H34F3NO.C29H32ClF3N2O.C28H27F3N2O/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;1-18(2)14-27(19(3)34)22-15-21(20-6-8-23(9-7-20)28(29,30)31)16-26(17-22)33(5)25-12-10-24(32-4)11-13-25/h7-14,16-20,29H,15H2,1-6H3;6-11,13-16,18-19,27H,12,17H2,1-5H3;6-13,15-18,27H,14H2,1-3,5H3
InChIKeyJMKKUOGVRVHAEQ-UHFFFAOYSA-N
MW1463.17 g/mol
LogP26.33
Rot. Bonds24

About 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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;3-[3-(4-isocyano-N-methylanilino)-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 90837103) has the molecular formula C87H93ClF9N5O3 and a molecular weight of 1463.17 g/mol. Its IUPAC name is 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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;3-[3-(4-isocyano-N-methylanilino)-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 CID90837103
Molecular FormulaC87H93ClF9N5O3
Molecular Weight1463.17 g/mol
Exact Mass1461.68
IUPAC Name3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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.[C-]#[N+]c1ccc(N(C)c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(C)=O)c2)cc1
InChIInChI=1S/C30H34F3NO.C29H32ClF3N2O.C28H27F3N2O/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;1-18(2)14-27(19(3)34)22-15-21(20-6-8-23(9-7-20)28(29,30)31)16-26(17-22)33(5)25-12-10-24(32-4)11-13-25/h7-14,16-20,29H,15H2,1-6H3;6-11,13-16,18-19,27H,12,17H2,1-5H3;6-13,15-18,27H,14H2,1-3,5H3
InChIKeyJMKKUOGVRVHAEQ-UHFFFAOYSA-N
XLogP26.33
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001463.17
LogP ≤ 526.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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;3-[3-(4-isocyano-N-methylanilino)-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;3-[3-(4-isocyano-N-methylanilino)-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 90837103) is 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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;3-[3-(4-isocyano-N-methylanilino)-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;3-[3-(4-isocyano-N-methylanilino)-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.[C-]#[N+]c1ccc(N(C)c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(C)=O)c2)cc1.
What is the InChIKey of 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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 JMKKUOGVRVHAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO.C29H32ClF3N2O.C28H27F3N2O/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;1-18(2)14-27(19(3)34)22-15-21(20-6-8-23(9-7-20)28(29,30)31)16-26(17-22)33(5)25-12-10-24(32-4)11-13-25/h7-14,16-20,29H,15H2,1-6H3;6-11,13-16,18-19,27H,12,17H2,1-5H3;6-13,15-18,27H,14H2,1-3,5H3.
What are the key properties of 3-[3-[(5-chloro-2-pyridinyl)-(2-methylpropyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-(4-isocyano-N-methylanilino)-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;3-[3-(4-isocyano-N-methylanilino)-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 1463.17 g/mol, XLogP of 26.33, 24 rotatable bonds, 0 hydrogen bond donors, and 7 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;3-[3-(4-isocyano-N-methylanilino)-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 90837103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).