4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid

C34H40F6N4O2 — CID 10259079

IUPAC4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-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)c1ccn(C)n1)CCCC2
InChIInChI=1S/C34H40F6N4O2/c1-3-43(19-22-8-10-24(11-9-22)32(45)46)30-17-26-7-5-4-6-25(26)16-27(30)21-44(31-12-13-42(2)41-31)20-23-14-28(33(35,36)37)18-29(15-23)34(38,39)40/h12-18,22,24H,3-11,19-21H2,1-2H3,(H,45,46)
InChIKeyRKFLPEBYUQYQAV-UHFFFAOYSA-N
MW650.71 g/mol
LogP8.26
Rot. Bonds10

About 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-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-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10259079) has the molecular formula C34H40F6N4O2 and a molecular weight of 650.71 g/mol. Its IUPAC name is 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-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-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID10259079
Molecular FormulaC34H40F6N4O2
Molecular Weight650.71 g/mol
Exact Mass650.31
IUPAC Name4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-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)c1ccn(C)n1)CCCC2
InChIInChI=1S/C34H40F6N4O2/c1-3-43(19-22-8-10-24(11-9-22)32(45)46)30-17-26-7-5-4-6-25(26)16-27(30)21-44(31-12-13-42(2)41-31)20-23-14-28(33(35,36)37)18-29(15-23)34(38,39)40/h12-18,22,24H,3-11,19-21H2,1-2H3,(H,45,46)
InChIKeyRKFLPEBYUQYQAV-UHFFFAOYSA-N
XLogP8.26
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

CID 9986326
CID 9986326
CID 9986327
CID 9986327
CID 9986703
CID 9986703
CID 9986704
CID 9986704
CID 9986705
CID 9986705
CID 9986706
CID 9986706
CID 10009548
CID 10009548
CID 10009549
CID 10009549
CID 10032683
CID 10032683
CID 10032684
CID 10032684
CID 10055139
CID 10055139
CID 10055140
CID 10055140

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-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-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid (CID 10259079) is 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-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)c1ccn(C)n1)CCCC2.
What is the InChIKey of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RKFLPEBYUQYQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F6N4O2/c1-3-43(19-22-8-10-24(11-9-22)32(45)46)30-17-26-7-5-4-6-25(26)16-27(30)21-44(31-12-13-42(2)41-31)20-23-14-28(33(35,36)37)18-29(15-23)34(38,39)40/h12-18,22,24H,3-11,19-21H2,1-2H3,(H,45,46).
What are the key properties of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-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-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 650.71 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10259079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).