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

C24H35F3N4O2S — CID 135153474

IUPACethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C24H35F3N4O2S/c1-8-33-20(32)12-23(6,7)17-9-10-19(31(13-15(2)3)14-16(4)5)18(11-17)28-22-29-21(30-34-22)24(25,26)27/h9-11,15-16H,8,12-14H2,1-7H3,(H,28,29,30)
InChIKeyHFFCCPLKPJBHIP-UHFFFAOYSA-N
MW500.63 g/mol
LogP6.65
Rot. Bonds11

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

ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate (PubChem CID 135153474) has the molecular formula C24H35F3N4O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate
PubChem CID135153474
Molecular FormulaC24H35F3N4O2S
Molecular Weight500.63 g/mol
Exact Mass500.24
IUPAC Nameethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C24H35F3N4O2S/c1-8-33-20(32)12-23(6,7)17-9-10-19(31(13-15(2)3)14-16(4)5)18(11-17)28-22-29-21(30-34-22)24(25,26)27/h9-11,15-16H,8,12-14H2,1-7H3,(H,28,29,30)
InChIKeyHFFCCPLKPJBHIP-UHFFFAOYSA-N
XLogP6.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methylamino]phenyl]butanoic acid
CID 162669198
(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722289
Monoaryl-1,2-diamine derivative 3
CID 126722449
Ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 126722055
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722090
3-[4-[Bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722091
3-[3-[(3-Chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid
CID 126722139
3-[4-[Cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722153
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722237
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 126722450
3-[4-[Bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid
CID 135153057

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate?
The IUPAC name of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate (CID 135153474) is ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate?
The canonical SMILES for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate is CCOC(=O)CC(C)(C)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate?
The InChIKey is HFFCCPLKPJBHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N4O2S/c1-8-33-20(32)12-23(6,7)17-9-10-19(31(13-15(2)3)14-16(4)5)18(11-17)28-22-29-21(30-34-22)24(25,26)27/h9-11,15-16H,8,12-14H2,1-7H3,(H,28,29,30).
What are the key properties of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate?
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate has a molecular weight of 500.63 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-3-methylbutanoate is sourced from PubChem (CID 135153474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).