4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid

C31H36F7N3O3 — CID 129233486

IUPAC4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(F)ccc1C1CN(CC2CCC(C(=O)O)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F7N3O3/c1-18-12-25(32)8-9-26(18)27-17-40(16-20-4-6-21(7-5-20)28(42)43)10-11-41(27)29(44)39(3)19(2)22-13-23(30(33,34)35)15-24(14-22)31(36,37)38/h8-9,12-15,19-21,27H,4-7,10-11,16-17H2,1-3H3,(H,42,43)/t19-,20?,21?,27?/m1/s1
InChIKeyUZCVRPUXFPQEQM-MXBKEUKESA-N
MW631.63 g/mol
LogP7.53
Rot. Bonds6

About 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid

4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 129233486) has the molecular formula C31H36F7N3O3 and a molecular weight of 631.63 g/mol. Its IUPAC name is 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID129233486
Molecular FormulaC31H36F7N3O3
Molecular Weight631.63 g/mol
Exact Mass631.26
IUPAC Name4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(F)ccc1C1CN(CC2CCC(C(=O)O)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F7N3O3/c1-18-12-25(32)8-9-26(18)27-17-40(16-20-4-6-21(7-5-20)28(42)43)10-11-41(27)29(44)39(3)19(2)22-13-23(30(33,34)35)15-24(14-22)31(36,37)38/h8-9,12-15,19-21,27H,4-7,10-11,16-17H2,1-3H3,(H,42,43)/t19-,20?,21?,27?/m1/s1
InChIKeyUZCVRPUXFPQEQM-MXBKEUKESA-N
XLogP7.53
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.63
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 129233486) is 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cc(F)ccc1C1CN(CC2CCC(C(=O)O)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UZCVRPUXFPQEQM-MXBKEUKESA-N. The full InChI is InChI=1S/C31H36F7N3O3/c1-18-12-25(32)8-9-26(18)27-17-40(16-20-4-6-21(7-5-20)28(42)43)10-11-41(27)29(44)39(3)19(2)22-13-23(30(33,34)35)15-24(14-22)31(36,37)38/h8-9,12-15,19-21,27H,4-7,10-11,16-17H2,1-3H3,(H,42,43)/t19-,20?,21?,27?/m1/s1.
What are the key properties of 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 631.63 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129233486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).