2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

C32H37F9N6O2 — CID 59658040

IUPAC2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C32H37F9N6O2/c1-4-9-46(16-21-7-5-20(6-8-21)13-28(48)49)27-10-19(2)26(32(39,40)41)14-23(27)18-47(29-42-44-45(3)43-29)17-22-11-24(30(33,34)35)15-25(12-22)31(36,37)38/h10-12,14-15,20-21H,4-9,13,16-18H2,1-3H3,(H,48,49)
InChIKeyUNONWTPPBLIUGF-UHFFFAOYSA-N
MW708.67 g/mol
LogP8.28
Rot. Bonds12

About 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (PubChem CID 59658040) has the molecular formula C32H37F9N6O2 and a molecular weight of 708.67 g/mol. Its IUPAC name is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
PubChem CID59658040
Molecular FormulaC32H37F9N6O2
Molecular Weight708.67 g/mol
Exact Mass708.28
IUPAC Name2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C32H37F9N6O2/c1-4-9-46(16-21-7-5-20(6-8-21)13-28(48)49)27-10-19(2)26(32(39,40)41)14-23(27)18-47(29-42-44-45(3)43-29)17-22-11-24(30(33,34)35)15-25(12-22)31(36,37)38/h10-12,14-15,20-21H,4-9,13,16-18H2,1-3H3,(H,48,49)
InChIKeyUNONWTPPBLIUGF-UHFFFAOYSA-N
XLogP8.28
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

Evacetrapib
CID 49836058
Evacetrapib (LY2484595)
CID 75299874
Evacetrapib monohydrate
CID 49848000
methyl-trans-4-{[(5S)-5-{[3,5-bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexanecarboxylate
CID 49848248
(1r,4r)-methyl 4-((5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylate
CID 75304122
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 9896725
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 9896726
6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]hexanoic acid;hydrochloride
CID 10009441
6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]hexanoic acid
CID 10009442
5-[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride
CID 10032160
5-[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
CID 10032161
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid;hydrochloride
CID 10032347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (CID 59658040) is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is CCCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The InChIKey is UNONWTPPBLIUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F9N6O2/c1-4-9-46(16-21-7-5-20(6-8-21)13-28(48)49)27-10-19(2)26(32(39,40)41)14-23(27)18-47(29-42-44-45(3)43-29)17-22-11-24(30(33,34)35)15-25(12-22)31(36,37)38/h10-12,14-15,20-21H,4-9,13,16-18H2,1-3H3,(H,48,49).
What are the key properties of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid has a molecular weight of 708.67 g/mol, XLogP of 8.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59658040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).