3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one

C128H144F20N4O5 — CID 159946776

IUPAC3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2ccc(C(C)(C)C)cc2)c1.CC(=O)C(CC(C)C)c1cc(NC(CCC(C)C)c2cc(F)c(F)c(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2cc(F)cc(F)c2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C36H46F3NO.C32H35F6NO.C32H36F5NO.C28H27F6NO2/c1-24(2)17-18-40(23-27-9-13-31(14-10-27)35(6,7)8)33-21-29(28-11-15-32(16-12-28)36(37,38)39)20-30(22-33)34(26(5)41)19-25(3)4;1-18(2)6-11-30(24-16-28(33)31(35)29(34)17-24)39-26-14-22(21-7-9-25(10-8-21)32(36,37)38)13-23(15-26)27(20(5)40)12-19(3)4;1-20(2)10-11-38(19-23-13-28(33)18-29(34)14-23)30-16-25(24-6-8-27(9-7-24)32(35,36)37)15-26(17-30)31(22(5)39)12-21(3)4;1-17(2)12-26(18(3)36)22-13-21(20-6-8-23(9-7-20)27(29,30)31)14-24(15-22)35-16-19-4-10-25(11-5-19)37-28(32,33)34/h9-16,20-22,24-25,34H,17-19,23H2,1-8H3;7-10,13-19,27,30,39H,6,11-12H2,1-5H3;6-9,13-18,20-21,31H,10-12,19H2,1-5H3;4-11,13-15,17,26,35H,12,16H2,1-3H3/t;;31-;26-/m..00/s1
InChIKeyOBOZIYYGXNSZRG-BCLPMIIZSA-N
MW2198.54 g/mol
LogP38.56
Rot. Bonds42

About 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one

3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one (PubChem CID 159946776) has the molecular formula C128H144F20N4O5 and a molecular weight of 2198.54 g/mol. Its IUPAC name is 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one.

Molecular Properties

Compound Name3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
PubChem CID159946776
Molecular FormulaC128H144F20N4O5
Molecular Weight2198.54 g/mol
Exact Mass2197.08
IUPAC Name3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2ccc(C(C)(C)C)cc2)c1.CC(=O)C(CC(C)C)c1cc(NC(CCC(C)C)c2cc(F)c(F)c(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2cc(F)cc(F)c2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C36H46F3NO.C32H35F6NO.C32H36F5NO.C28H27F6NO2/c1-24(2)17-18-40(23-27-9-13-31(14-10-27)35(6,7)8)33-21-29(28-11-15-32(16-12-28)36(37,38)39)20-30(22-33)34(26(5)41)19-25(3)4;1-18(2)6-11-30(24-16-28(33)31(35)29(34)17-24)39-26-14-22(21-7-9-25(10-8-21)32(36,37)38)13-23(15-26)27(20(5)40)12-19(3)4;1-20(2)10-11-38(19-23-13-28(33)18-29(34)14-23)30-16-25(24-6-8-27(9-7-24)32(35,36)37)15-26(17-30)31(22(5)39)12-21(3)4;1-17(2)12-26(18(3)36)22-13-21(20-6-8-23(9-7-20)27(29,30)31)14-24(15-22)35-16-19-4-10-25(11-5-19)37-28(32,33)34/h9-16,20-22,24-25,34H,17-19,23H2,1-8H3;7-10,13-19,27,30,39H,6,11-12H2,1-5H3;6-9,13-18,20-21,31H,10-12,19H2,1-5H3;4-11,13-15,17,26,35H,12,16H2,1-3H3/t;;31-;26-/m..00/s1
InChIKeyOBOZIYYGXNSZRG-BCLPMIIZSA-N
XLogP38.56
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms157
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002198.54
LogP ≤ 538.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-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-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The IUPAC name of 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one (CID 159946776) is 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one.
What is the SMILES notation for 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The canonical SMILES for 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one is CC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2ccc(C(C)(C)C)cc2)c1.CC(=O)C(CC(C)C)c1cc(NC(CCC(C)C)c2cc(F)c(F)c(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.CC(=O)[C@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2cc(F)cc(F)c2)c1.CC(=O)[C@H](CC(C)C)c1cc(NCc2ccc(OC(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
The InChIKey is OBOZIYYGXNSZRG-BCLPMIIZSA-N. The full InChI is InChI=1S/C36H46F3NO.C32H35F6NO.C32H36F5NO.C28H27F6NO2/c1-24(2)17-18-40(23-27-9-13-31(14-10-27)35(6,7)8)33-21-29(28-11-15-32(16-12-28)36(37,38)39)20-30(22-33)34(26(5)41)19-25(3)4;1-18(2)6-11-30(24-16-28(33)31(35)29(34)17-24)39-26-14-22(21-7-9-25(10-8-21)32(36,37)38)13-23(15-26)27(20(5)40)12-19(3)4;1-20(2)10-11-38(19-23-13-28(33)18-29(34)14-23)30-16-25(24-6-8-27(9-7-24)32(35,36)37)15-26(17-30)31(22(5)39)12-21(3)4;1-17(2)12-26(18(3)36)22-13-21(20-6-8-23(9-7-20)27(29,30)31)14-24(15-22)35-16-19-4-10-25(11-5-19)37-28(32,33)34/h9-16,20-22,24-25,34H,17-19,23H2,1-8H3;7-10,13-19,27,30,39H,6,11-12H2,1-5H3;6-9,13-18,20-21,31H,10-12,19H2,1-5H3;4-11,13-15,17,26,35H,12,16H2,1-3H3/t;;31-;26-/m..00/s1.
What are the key properties of 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one?
3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one has a molecular weight of 2198.54 g/mol, XLogP of 38.56, 42 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-tert-butylphenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3R)-3-[3-[(3,5-difluorophenyl)methyl-(3-methylbutyl)amino]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;5-methyl-3-[3-[[4-methyl-1-(3,4,5-trifluorophenyl)pentyl]amino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[[4-(trifluoromethoxy)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one is sourced from PubChem (CID 159946776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).