4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C31H37ClF6N6O2 — CID 10032454

IUPAC4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.Cl
InChIInChI=1S/C31H36F6N6O2.ClH/c1-3-42(16-19-7-9-21(10-8-19)28(44)45)27-14-23-6-4-5-22(23)13-24(27)18-43(29-38-40-41(2)39-29)17-20-11-25(30(32,33)34)15-26(12-20)31(35,36)37;/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,44,45);1H
InChIKeyISZRLQANYHJSIC-UHFFFAOYSA-N
MW675.12 g/mol
LogP7.08
Rot. Bonds10

About 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 10032454) has the molecular formula C31H37ClF6N6O2 and a molecular weight of 675.12 g/mol. Its IUPAC name is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID10032454
Molecular FormulaC31H37ClF6N6O2
Molecular Weight675.12 g/mol
Exact Mass674.26
IUPAC Name4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.Cl
InChIInChI=1S/C31H36F6N6O2.ClH/c1-3-42(16-19-7-9-21(10-8-19)28(44)45)27-14-23-6-4-5-22(23)13-24(27)18-43(29-38-40-41(2)39-29)17-20-11-25(30(32,33)34)15-26(12-20)31(35,36)37;/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,44,45);1H
InChIKeyISZRLQANYHJSIC-UHFFFAOYSA-N
XLogP7.08
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.12
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 10032454) is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.Cl.
What is the InChIKey of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is ISZRLQANYHJSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N6O2.ClH/c1-3-42(16-19-7-9-21(10-8-19)28(44)45)27-14-23-6-4-5-22(23)13-24(27)18-43(29-38-40-41(2)39-29)17-20-11-25(30(32,33)34)15-26(12-20)31(35,36)37;/h11-15,19,21H,3-10,16-18H2,1-2H3,(H,44,45);1H.
What are the key properties of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 675.12 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 10032454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).