ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate

C24H34F3N3O2S — CID 126722109

IUPACethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2cnc(C(F)(F)F)s2)c1
InChIInChI=1S/C24H34F3N3O2S/c1-7-32-22(31)10-17(6)18-8-9-20(30(13-15(2)3)14-16(4)5)19(11-18)29-21-12-28-23(33-21)24(25,26)27/h8-9,11-12,15-17,29H,7,10,13-14H2,1-6H3
InChIKeySJBIPYLMOKUVPV-UHFFFAOYSA-N
MW485.62 g/mol
LogP7.08
Rot. Bonds11

About ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate

ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate (PubChem CID 126722109) has the molecular formula C24H34F3N3O2S and a molecular weight of 485.62 g/mol. Its IUPAC name is ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate
PubChem CID126722109
Molecular FormulaC24H34F3N3O2S
Molecular Weight485.62 g/mol
Exact Mass485.23
IUPAC Nameethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2cnc(C(F)(F)F)s2)c1
InChIInChI=1S/C24H34F3N3O2S/c1-7-32-22(31)10-17(6)18-8-9-20(30(13-15(2)3)14-16(4)5)19(11-18)29-21-12-28-23(33-21)24(25,26)27/h8-9,11-12,15-17,29H,7,10,13-14H2,1-6H3
InChIKeySJBIPYLMOKUVPV-UHFFFAOYSA-N
XLogP7.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate?
The IUPAC name of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate (CID 126722109) is ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate.
What is the SMILES notation for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate?
The canonical SMILES for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate is CCOC(=O)CC(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2cnc(C(F)(F)F)s2)c1.
What is the InChIKey of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate?
The InChIKey is SJBIPYLMOKUVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N3O2S/c1-7-32-22(31)10-17(6)18-8-9-20(30(13-15(2)3)14-16(4)5)19(11-18)29-21-12-28-23(33-21)24(25,26)27/h8-9,11-12,15-17,29H,7,10,13-14H2,1-6H3.
What are the key properties of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate?
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate has a molecular weight of 485.62 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoate is sourced from PubChem (CID 126722109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).