2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

C26H29F3N4O2S — CID 126722312

IUPAC2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
SMILESCC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1
InChIInChI=1S/C26H29F3N4O2S/c1-16(2)15-33(18-8-4-3-5-9-18)22-13-12-17(19-10-6-7-11-20(19)23(34)35)14-21(22)30-25-31-24(32-36-25)26(27,28)29/h6-7,10-14,16,18H,3-5,8-9,15H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyNXTYSKOPYSLVCL-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.46
Rot. Bonds8

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (PubChem CID 126722312) has the molecular formula C26H29F3N4O2S and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
PubChem CID126722312
Molecular FormulaC26H29F3N4O2S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
SMILESCC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1
InChIInChI=1S/C26H29F3N4O2S/c1-16(2)15-33(18-8-4-3-5-9-18)22-13-12-17(19-10-6-7-11-20(19)23(34)35)14-21(22)30-25-31-24(32-36-25)26(27,28)29/h6-7,10-14,16,18H,3-5,8-9,15H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyNXTYSKOPYSLVCL-UHFFFAOYSA-N
XLogP7.46
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid (CID 126722312) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is CC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1.
What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?
The InChIKey is NXTYSKOPYSLVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2S/c1-16(2)15-33(18-8-4-3-5-9-18)22-13-12-17(19-10-6-7-11-20(19)23(34)35)14-21(22)30-25-31-24(32-36-25)26(27,28)29/h6-7,10-14,16,18H,3-5,8-9,15H2,1-2H3,(H,34,35)(H,30,31,32).
What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid?
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid has a molecular weight of 518.61 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 126722312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).