1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol

C35H56F3NO — CID 70409719

IUPAC1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol
SMILESCCC(O)C(N(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C)C1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C35H56F3NO/c1-8-32(40)33(34(17-10-18-34)26-11-9-12-27(21-26)35(36,37)38)39(30-19-24(6)13-15-28(30)22(2)3)31-20-25(7)14-16-29(31)23(4)5/h9,11-12,21-25,28-33,40H,8,10,13-20H2,1-7H3
InChIKeyGHXXXTVOXJIJPB-UHFFFAOYSA-N
MW563.83 g/mol
LogP9.49
Rot. Bonds9

About 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol

1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol (PubChem CID 70409719) has the molecular formula C35H56F3NO and a molecular weight of 563.83 g/mol. Its IUPAC name is 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol.

Molecular Properties

Compound Name1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol
PubChem CID70409719
Molecular FormulaC35H56F3NO
Molecular Weight563.83 g/mol
Exact Mass563.43
IUPAC Name1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol
SMILESCCC(O)C(N(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C)C1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C35H56F3NO/c1-8-32(40)33(34(17-10-18-34)26-11-9-12-27(21-26)35(36,37)38)39(30-19-24(6)13-15-28(30)22(2)3)31-20-25(7)14-16-29(31)23(4)5/h9,11-12,21-25,28-33,40H,8,10,13-20H2,1-7H3
InChIKeyGHXXXTVOXJIJPB-UHFFFAOYSA-N
XLogP9.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol with MolForge

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Related Compounds

1-(Dimethylamino)-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]pentan-2-ol;hydrochloride
CID 19823644
1-(Dimethylamino)-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]pentan-2-ol
CID 19823645
1-(Dimethylamino)-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol
CID 19823734
1-[Methyl(2-morpholin-4-ylethyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol
CID 54404567
3-[(1R,3S,4R)-4-[2-cyclopentylethyl-(4,4-dimethylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol
CID 67129681
3-[(1R,3S,4R)-4-[2-cyclohexylethyl(2-methylpropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol
CID 68013043
3-[(1R,3S,4R)-4-[2-cyclohexylethyl-(4,4-dipropylcyclohexyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol
CID 68013151
1-[[1-(3-Tert-butylphenyl)cyclohexyl]-(hydroxymethyl)amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 68424825
(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 134429949
2-(Dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 139434726
Ethane;1-ethyl-4-(trifluoromethyl)benzene;1-[1-(4-methylphenyl)cyclobutyl]-2-piperidin-1-ylethanol
CID 142125218
3-[4-[Cyclohexylmethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]prop-1-en-2-ol
CID 144358907

Frequently Asked Questions

What is the IUPAC name of 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol?
The IUPAC name of 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol (CID 70409719) is 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol.
What is the SMILES notation for 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol?
The canonical SMILES for 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol is CCC(O)C(N(C1CC(C)CCC1C(C)C)C1CC(C)CCC1C(C)C)C1(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol?
The InChIKey is GHXXXTVOXJIJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56F3NO/c1-8-32(40)33(34(17-10-18-34)26-11-9-12-27(21-26)35(36,37)38)39(30-19-24(6)13-15-28(30)22(2)3)31-20-25(7)14-16-29(31)23(4)5/h9,11-12,21-25,28-33,40H,8,10,13-20H2,1-7H3.
What are the key properties of 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol?
1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol has a molecular weight of 563.83 g/mol, XLogP of 9.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(5-methyl-2-propan-2-ylcyclohexyl)amino]-1-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butan-2-ol is sourced from PubChem (CID 70409719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).