4-[[[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]methyl]cyclohexane-1-carboxylic acid

C33H39F6N5O2 — CID 10101142

IUPAC4-[[[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]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)CCCC2
InChIInChI=1S/C33H39F6N5O2/c1-3-43(17-21-8-10-23(11-9-21)30(45)46)29-15-25-7-5-4-6-24(25)14-26(29)19-44(31-40-20-42(2)41-31)18-22-12-27(32(34,35)36)16-28(13-22)33(37,38)39/h12-16,20-21,23H,3-11,17-19H2,1-2H3,(H,45,46)
InChIKeyQOXJZICCWQKXLV-UHFFFAOYSA-N
MW651.70 g/mol
LogP7.66
Rot. Bonds10

About 4-[[[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]methyl]cyclohexane-1-carboxylic acid

4-[[[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]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10101142) has the molecular formula C33H39F6N5O2 and a molecular weight of 651.70 g/mol. Its IUPAC name is 4-[[[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]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[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]methyl]cyclohexane-1-carboxylic acid
PubChem CID10101142
Molecular FormulaC33H39F6N5O2
Molecular Weight651.70 g/mol
Exact Mass651.30
IUPAC Name4-[[[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]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)CCCC2
InChIInChI=1S/C33H39F6N5O2/c1-3-43(17-21-8-10-23(11-9-21)30(45)46)29-15-25-7-5-4-6-24(25)14-26(29)19-44(31-40-20-42(2)41-31)18-22-12-27(32(34,35)36)16-28(13-22)33(37,38)39/h12-16,20-21,23H,3-11,17-19H2,1-2H3,(H,45,46)
InChIKeyQOXJZICCWQKXLV-UHFFFAOYSA-N
XLogP7.66
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[[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]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[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]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[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]methyl]cyclohexane-1-carboxylic acid (CID 10101142) is 4-[[[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]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[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]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[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]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)CCCC2.
What is the InChIKey of 4-[[[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]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QOXJZICCWQKXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6N5O2/c1-3-43(17-21-8-10-23(11-9-21)30(45)46)29-15-25-7-5-4-6-24(25)14-26(29)19-44(31-40-20-42(2)41-31)18-22-12-27(32(34,35)36)16-28(13-22)33(37,38)39/h12-16,20-21,23H,3-11,17-19H2,1-2H3,(H,45,46).
What are the key properties of 4-[[[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]methyl]cyclohexane-1-carboxylic acid?
4-[[[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]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 651.70 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10101142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).