methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate

C34H40F3N5O2 — CID 10100705

IUPACmethyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate
SMILESCCN(CC1CCC(C(=O)OC)CC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2
InChIInChI=1S/C34H40F3N5O2/c1-4-41(20-23-8-10-26(11-9-23)33(43)44-3)31-18-28-7-5-6-27(28)17-29(31)22-42(32-12-13-40(2)39-32)21-25-14-24(19-38)15-30(16-25)34(35,36)37/h12-18,23,26H,4-11,20-22H2,1-3H3
InChIKeyMASVCJLTDLXCIY-UHFFFAOYSA-N
MW607.72 g/mol
LogP6.81
Rot. Bonds10

About methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 10100705) has the molecular formula C34H40F3N5O2 and a molecular weight of 607.72 g/mol. Its IUPAC name is methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate
PubChem CID10100705
Molecular FormulaC34H40F3N5O2
Molecular Weight607.72 g/mol
Exact Mass607.31
IUPAC Namemethyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate
SMILESCCN(CC1CCC(C(=O)OC)CC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2
InChIInChI=1S/C34H40F3N5O2/c1-4-41(20-23-8-10-26(11-9-23)33(43)44-3)31-18-28-7-5-6-27(28)17-29(31)22-42(32-12-13-40(2)39-32)21-25-14-24(19-38)15-30(16-25)34(35,36)37/h12-18,23,26H,4-11,20-22H2,1-3H3
InChIKeyMASVCJLTDLXCIY-UHFFFAOYSA-N
XLogP6.81
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride
CID 9986326
Methyl 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate
CID 9986327
methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate;hydrochloride
CID 9986703
methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate
CID 9986704
5-[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride
CID 9986705
5-[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
CID 9986706
Methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate;hydrochloride
CID 10009548
Methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate
CID 10009549
methyl 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate;hydrochloride
CID 10055400
methyl 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate
CID 10055401
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid;hydrochloride
CID 10077782
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
CID 10077783

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate (CID 10100705) is methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate is CCN(CC1CCC(C(=O)OC)CC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2.
What is the InChIKey of methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is MASVCJLTDLXCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O2/c1-4-41(20-23-8-10-26(11-9-23)33(43)44-3)31-18-28-7-5-6-27(28)17-29(31)22-42(32-12-13-40(2)39-32)21-25-14-24(19-38)15-30(16-25)34(35,36)37/h12-18,23,26H,4-11,20-22H2,1-3H3.
What are the key properties of methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 607.72 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10100705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).