4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid

C31H36F6N6O2 — CID 10032455

IUPAC4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2
InChIInChI=1S/C31H36F6N6O2/c1-3-42(16-19-7-9-21(10-8-19)28(44)45)27-14-23-6-4-5-22(23)13-24(27)18-43(29-38-40-41(2)39-29)17-20-11-25(30(32,33)34)15-26(12-20)31(35,36)37/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,44,45)
InChIKeyUXDKLBGVCXWTHQ-UHFFFAOYSA-N
MW638.66 g/mol
LogP6.66
Rot. Bonds10

About 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10032455) has the molecular formula C31H36F6N6O2 and a molecular weight of 638.66 g/mol. Its IUPAC name is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID10032455
Molecular FormulaC31H36F6N6O2
Molecular Weight638.66 g/mol
Exact Mass638.28
IUPAC Name4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2
InChIInChI=1S/C31H36F6N6O2/c1-3-42(16-19-7-9-21(10-8-19)28(44)45)27-14-23-6-4-5-22(23)13-24(27)18-43(29-38-40-41(2)39-29)17-20-11-25(30(32,33)34)15-26(12-20)31(35,36)37/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,44,45)
InChIKeyUXDKLBGVCXWTHQ-UHFFFAOYSA-N
XLogP6.66
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic 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
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 9986580
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-[[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
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
CID 10032348

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid (CID 10032455) is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid is CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.
What is the InChIKey of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UXDKLBGVCXWTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N6O2/c1-3-42(16-19-7-9-21(10-8-19)28(44)45)27-14-23-6-4-5-22(23)13-24(27)18-43(29-38-40-41(2)39-29)17-20-11-25(30(32,33)34)15-26(12-20)31(35,36)37/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,44,45).
What are the key properties of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 638.66 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10032455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).