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

C32H37F6N5O2 — CID 10439489

IUPAC4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCC2
InChIInChI=1S/C32H37F6N5O2/c1-3-42(16-20-7-9-22(10-8-20)29(44)45)28-14-24-6-4-5-23(24)13-25(28)18-43(30-39-19-41(2)40-30)17-21-11-26(31(33,34)35)15-27(12-21)32(36,37)38/h11-15,19-20,22H,3-10,16-18H2,1-2H3,(H,44,45)
InChIKeyNPBCHLHZMGCBTG-UHFFFAOYSA-N
MW637.67 g/mol
LogP7.27
Rot. Bonds10

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

4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10439489) has the molecular formula C32H37F6N5O2 and a molecular weight of 637.67 g/mol. Its IUPAC name is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID10439489
Molecular FormulaC32H37F6N5O2
Molecular Weight637.67 g/mol
Exact Mass637.29
IUPAC Name4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCC2
InChIInChI=1S/C32H37F6N5O2/c1-3-42(16-20-7-9-22(10-8-20)29(44)45)28-14-24-6-4-5-23(24)13-25(28)18-43(30-39-19-41(2)40-30)17-21-11-26(31(33,34)35)15-27(12-21)32(36,37)38/h11-15,19-20,22H,3-10,16-18H2,1-2H3,(H,44,45)
InChIKeyNPBCHLHZMGCBTG-UHFFFAOYSA-N
XLogP7.27
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 9896725
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 9896726
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 9986580
5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid;hydrochloride
CID 10008583
5-[[6-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
CID 10008584
6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]hexanoic acid;hydrochloride
CID 10009441
6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]hexanoic acid
CID 10009442
Methyl 5-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate;hydrochloride
CID 10009576
Methyl 5-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoate
CID 10009577
5-[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride
CID 10032160
5-[[3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
CID 10032161
5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-3,3-dimethylpentanoic acid;hydrochloride
CID 10032347

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid (CID 10439489) is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid is CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCC2.
What is the InChIKey of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NPBCHLHZMGCBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6N5O2/c1-3-42(16-20-7-9-22(10-8-20)29(44)45)28-14-24-6-4-5-23(24)13-25(28)18-43(30-39-19-41(2)40-30)17-21-11-26(31(33,34)35)15-27(12-21)32(36,37)38/h11-15,19-20,22H,3-10,16-18H2,1-2H3,(H,44,45).
What are the key properties of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 637.67 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10439489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).