methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride

C31H38ClF3N6O2 — CID 10326525

IUPACmethyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride
SMILESCCN(CCCCC(=O)OC)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2.Cl
InChIInChI=1S/C31H37F3N6O2.ClH/c1-4-39(12-8-7-11-29(41)42-3)28-17-25-10-6-5-9-24(25)16-26(28)20-40(30-36-21-38(2)37-30)19-23-13-22(18-35)14-27(15-23)31(32,33)34;/h13-17,21H,4-12,19-20H2,1-3H3;1H
InChIKeyJSAQEQMOJMEVEQ-UHFFFAOYSA-N
MW619.13 g/mol
LogP6.38
Rot. Bonds12

About methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride

methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride (PubChem CID 10326525) has the molecular formula C31H38ClF3N6O2 and a molecular weight of 619.13 g/mol. Its IUPAC name is methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride
PubChem CID10326525
Molecular FormulaC31H38ClF3N6O2
Molecular Weight619.13 g/mol
Exact Mass618.27
IUPAC Namemethyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride
SMILESCCN(CCCCC(=O)OC)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2.Cl
InChIInChI=1S/C31H37F3N6O2.ClH/c1-4-39(12-8-7-11-29(41)42-3)28-17-25-10-6-5-9-24(25)16-26(28)20-40(30-36-21-38(2)37-30)19-23-13-22(18-35)14-27(15-23)31(32,33)34;/h13-17,21H,4-12,19-20H2,1-3H3;1H
InChIKeyJSAQEQMOJMEVEQ-UHFFFAOYSA-N
XLogP6.38
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.13
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride?
The IUPAC name of methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride (CID 10326525) is methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride.
What is the SMILES notation for methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride?
The canonical SMILES for methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride is CCN(CCCCC(=O)OC)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2.Cl.
What is the InChIKey of methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride?
The InChIKey is JSAQEQMOJMEVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O2.ClH/c1-4-39(12-8-7-11-29(41)42-3)28-17-25-10-6-5-9-24(25)16-26(28)20-40(30-36-21-38(2)37-30)19-23-13-22(18-35)14-27(15-23)31(32,33)34;/h13-17,21H,4-12,19-20H2,1-3H3;1H.
What are the key properties of methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride?
methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride has a molecular weight of 619.13 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride is sourced from PubChem (CID 10326525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).