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

C29H35ClF6N6O3 — CID 46851437

IUPAC4-[[N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCCN(CC1CCC(C(=O)O)CC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C29H34F6N6O3.ClH/c1-4-40(15-19-5-7-21(8-6-19)26(42)43)25-10-9-24(44-29(33,34)35)14-22(25)17-41(27-36-38-39(3)37-27)16-20-11-18(2)12-23(13-20)28(30,31)32;/h9-14,19,21H,4-8,15-17H2,1-3H3,(H,42,43);1H
InChIKeyJFOAAMVZGJWATF-UHFFFAOYSA-N
MW665.08 g/mol
LogP6.78
Rot. Bonds11

About 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

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 (PubChem CID 46851437) has the molecular formula C29H35ClF6N6O3 and a molecular weight of 665.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID46851437
Molecular FormulaC29H35ClF6N6O3
Molecular Weight665.08 g/mol
Exact Mass664.24
IUPAC Name4-[[N-ethyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCCN(CC1CCC(C(=O)O)CC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C29H34F6N6O3.ClH/c1-4-40(15-19-5-7-21(8-6-19)26(42)43)25-10-9-24(44-29(33,34)35)14-22(25)17-41(27-36-38-39(3)37-27)16-20-11-18(2)12-23(13-20)28(30,31)32;/h9-14,19,21H,4-8,15-17H2,1-3H3,(H,42,43);1H
InChIKeyJFOAAMVZGJWATF-UHFFFAOYSA-N
XLogP6.78
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.08
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC1CCC(C(=O)O)CC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl.
What is the InChIKey of 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?
The InChIKey is JFOAAMVZGJWATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N6O3.ClH/c1-4-40(15-19-5-7-21(8-6-19)26(42)43)25-10-9-24(44-29(33,34)35)14-22(25)17-41(27-36-38-39(3)37-27)16-20-11-18(2)12-23(13-20)28(30,31)32;/h9-14,19,21H,4-8,15-17H2,1-3H3,(H,42,43);1H.
What are the key properties of 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?
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 has a molecular weight of 665.08 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46851437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).