4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid

C30H36F6N6O3 — CID 46851926

IUPAC4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc(OC)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C30H36F6N6O3/c1-5-41(15-19-6-8-21(9-7-19)27(43)44)25-14-26(45-4)18(2)10-22(25)17-42(28-37-39-40(3)38-28)16-20-11-23(29(31,32)33)13-24(12-20)30(34,35)36/h10-14,19,21H,5-9,15-17H2,1-4H3,(H,43,44)
InChIKeyLQBWRWGIBZRIIH-UHFFFAOYSA-N
MW642.65 g/mol
LogP6.49
Rot. Bonds11

About 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid

4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 46851926) has the molecular formula C30H36F6N6O3 and a molecular weight of 642.65 g/mol. Its IUPAC name is 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid
PubChem CID46851926
Molecular FormulaC30H36F6N6O3
Molecular Weight642.65 g/mol
Exact Mass642.28
IUPAC Name4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc(OC)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C30H36F6N6O3/c1-5-41(15-19-6-8-21(9-7-19)27(43)44)25-14-26(45-4)18(2)10-22(25)17-42(28-37-39-40(3)38-28)16-20-11-23(29(31,32)33)13-24(12-20)30(34,35)36/h10-14,19,21H,5-9,15-17H2,1-4H3,(H,43,44)
InChIKeyLQBWRWGIBZRIIH-UHFFFAOYSA-N
XLogP6.49
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658026
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 87141417
4-[[N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 46851437
1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one
CID 90148559
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 91369272
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;hydrochloride
CID 87141463
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 10439489
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658007
[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate
CID 58526704
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride
CID 46851610
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 87141419
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine
CID 87792426

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid (CID 46851926) is 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid is CCN(CC1CCC(C(=O)O)CC1)c1cc(OC)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LQBWRWGIBZRIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N6O3/c1-5-41(15-19-6-8-21(9-7-19)27(43)44)25-14-26(45-4)18(2)10-22(25)17-42(28-37-39-40(3)38-28)16-20-11-23(29(31,32)33)13-24(12-20)30(34,35)36/h10-14,19,21H,5-9,15-17H2,1-4H3,(H,43,44).
What are the key properties of 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 642.65 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46851926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).