2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride

C34H38ClF9N2O5 — CID 87792623

IUPAC2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride
SMILESCCN(CC1CCCCC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OC)cc1.Cl.O=C(O)O
InChIInChI=1S/C33H35F9N2O2.CH2O3.ClH/c1-3-43(19-22-7-5-4-6-8-22)30-14-13-29(46-33(40,41)42)17-24(30)21-44(27-9-11-28(45-2)12-10-27)20-23-15-25(31(34,35)36)18-26(16-23)32(37,38)39;2-1(3)4;/h9-18,22H,3-8,19-21H2,1-2H3;(H2,2,3,4);1H
InChIKeySEJAGXOTCJEFHQ-UHFFFAOYSA-N
MW761.12 g/mol
LogP10.89
Rot. Bonds11

About 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride

2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride (PubChem CID 87792623) has the molecular formula C34H38ClF9N2O5 and a molecular weight of 761.12 g/mol. Its IUPAC name is 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride.

Molecular Properties

Compound Name2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride
PubChem CID87792623
Molecular FormulaC34H38ClF9N2O5
Molecular Weight761.12 g/mol
Exact Mass760.23
IUPAC Name2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride
SMILESCCN(CC1CCCCC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OC)cc1.Cl.O=C(O)O
InChIInChI=1S/C33H35F9N2O2.CH2O3.ClH/c1-3-43(19-22-7-5-4-6-8-22)30-14-13-29(46-33(40,41)42)17-24(30)21-44(27-9-11-28(45-2)12-10-27)20-23-15-25(31(34,35)36)18-26(16-23)32(37,38)39;2-1(3)4;/h9-18,22H,3-8,19-21H2,1-2H3;(H2,2,3,4);1H
InChIKeySEJAGXOTCJEFHQ-UHFFFAOYSA-N
XLogP10.89
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.12
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride?
The IUPAC name of 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride (CID 87792623) is 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride.
What is the SMILES notation for 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride?
The canonical SMILES for 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride is CCN(CC1CCCCC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OC)cc1.Cl.O=C(O)O.
What is the InChIKey of 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride?
The InChIKey is SEJAGXOTCJEFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F9N2O2.CH2O3.ClH/c1-3-43(19-22-7-5-4-6-8-22)30-14-13-29(46-33(40,41)42)17-24(30)21-44(27-9-11-28(45-2)12-10-27)20-23-15-25(31(34,35)36)18-26(16-23)32(37,38)39;2-1(3)4;/h9-18,22H,3-8,19-21H2,1-2H3;(H2,2,3,4);1H.
What are the key properties of 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride?
2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride has a molecular weight of 761.12 g/mol, XLogP of 10.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride is sourced from PubChem (CID 87792623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).