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

C25H35F3N4O2S — CID 135171762

IUPACmethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C25H35F3N4O2S/c1-5-17(14-22(33)34-4)18-11-12-21(32(15-16(2)3)19-9-7-6-8-10-19)20(13-18)29-24-30-23(31-35-24)25(26,27)28/h11-13,16-17,19H,5-10,14-15H2,1-4H3,(H,29,30,31)
InChIKeyPTTYMPWKWXOOLP-UHFFFAOYSA-N
MW512.64 g/mol
LogP7.15
Rot. Bonds10

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

methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate (PubChem CID 135171762) has the molecular formula C25H35F3N4O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate
PubChem CID135171762
Molecular FormulaC25H35F3N4O2S
Molecular Weight512.64 g/mol
Exact Mass512.24
IUPAC Namemethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C25H35F3N4O2S/c1-5-17(14-22(33)34-4)18-11-12-21(32(15-16(2)3)19-9-7-6-8-10-19)20(13-18)29-24-30-23(31-35-24)25(26,27)28/h11-13,16-17,19H,5-10,14-15H2,1-4H3,(H,29,30,31)
InChIKeyPTTYMPWKWXOOLP-UHFFFAOYSA-N
XLogP7.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate with MolForge

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Related Compounds

(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid
CID 135153061
methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate
CID 146553055
ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 126722055
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 126722312
3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 135153574
methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate
CID 135171973
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide
CID 135171926
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722091
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 135172138

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate?
The IUPAC name of methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate (CID 135171762) is methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate?
The canonical SMILES for methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate is CCC(CC(=O)OC)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate?
The InChIKey is PTTYMPWKWXOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O2S/c1-5-17(14-22(33)34-4)18-11-12-21(32(15-16(2)3)19-9-7-6-8-10-19)20(13-18)29-24-30-23(31-35-24)25(26,27)28/h11-13,16-17,19H,5-10,14-15H2,1-4H3,(H,29,30,31).
What are the key properties of methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate?
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate has a molecular weight of 512.64 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate is sourced from PubChem (CID 135171762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).