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

C68H82F8N2O2 — CID 90920760

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
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@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C36H46F3NO.C32H36F5NO/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;1-20(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/h9-16,20-22,24-25,34H,17-19,23H2,1-8H3;6-9,13-18,20-21,31H,10-12,19H2,1-5H3/t;31-/m.0/s1
InChIKeyGKEACPZBTLHXCC-WFEXMSGMSA-N
MW1111.40 g/mol
LogP19.86
Rot. Bonds22

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

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 (PubChem CID 90920760) has the molecular formula C68H82F8N2O2 and a molecular weight of 1111.40 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.

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
PubChem CID90920760
Molecular FormulaC68H82F8N2O2
Molecular Weight1111.40 g/mol
Exact Mass1110.62
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
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@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C36H46F3NO.C32H36F5NO/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;1-20(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/h9-16,20-22,24-25,34H,17-19,23H2,1-8H3;6-9,13-18,20-21,31H,10-12,19H2,1-5H3/t;31-/m.0/s1
InChIKeyGKEACPZBTLHXCC-WFEXMSGMSA-N
XLogP19.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.40
LogP ≤ 519.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 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?
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 (CID 90920760) 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.
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?
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 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@H](CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(CCC(C)C)Cc2cc(F)cc(F)c2)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?
The InChIKey is GKEACPZBTLHXCC-WFEXMSGMSA-N. The full InChI is InChI=1S/C36H46F3NO.C32H36F5NO/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;1-20(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/h9-16,20-22,24-25,34H,17-19,23H2,1-8H3;6-9,13-18,20-21,31H,10-12,19H2,1-5H3/t;31-/m.0/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?
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 has a molecular weight of 1111.40 g/mol, XLogP of 19.86, 22 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 90920760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).