3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid

C24H32F3N3O2S — CID 126722116

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nc(C(F)(F)F)cs1)C1CCCCC1
InChIInChI=1S/C24H32F3N3O2S/c1-15(2)13-30(18-7-5-4-6-8-18)20-10-9-17(16(3)11-22(31)32)12-19(20)28-23-29-21(14-33-23)24(25,26)27/h9-10,12,14-16,18H,4-8,11,13H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyLJQCNAZWQCQKPE-UHFFFAOYSA-N
MW483.60 g/mol
LogP7.28
Rot. Bonds9

About 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid (PubChem CID 126722116) has the molecular formula C24H32F3N3O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid
PubChem CID126722116
Molecular FormulaC24H32F3N3O2S
Molecular Weight483.60 g/mol
Exact Mass483.22
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nc(C(F)(F)F)cs1)C1CCCCC1
InChIInChI=1S/C24H32F3N3O2S/c1-15(2)13-30(18-7-5-4-6-8-18)20-10-9-17(16(3)11-22(31)32)12-19(20)28-23-29-21(14-33-23)24(25,26)27/h9-10,12,14-16,18H,4-8,11,13H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyLJQCNAZWQCQKPE-UHFFFAOYSA-N
XLogP7.28
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid (CID 126722116) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nc(C(F)(F)F)cs1)C1CCCCC1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid?
The InChIKey is LJQCNAZWQCQKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2S/c1-15(2)13-30(18-7-5-4-6-8-18)20-10-9-17(16(3)11-22(31)32)12-19(20)28-23-29-21(14-33-23)24(25,26)27/h9-10,12,14-16,18H,4-8,11,13H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid has a molecular weight of 483.60 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 126722116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).