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

C23H31F3N4O2S — CID 126722306

IUPAC(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc([C@@H](C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1
InChIInChI=1S/C23H31F3N4O2S/c1-14(2)13-30(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(31)32)12-18(19)27-22-28-21(29-33-22)23(24,25)26/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,31,32)(H,27,28,29)/t15-/m0/s1
InChIKeyYOTIQXBMJOINJT-HNNXBMFYSA-N
MW484.59 g/mol
LogP6.67
Rot. Bonds9

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

(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 126722306) has the molecular formula C23H31F3N4O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
PubChem CID126722306
Molecular FormulaC23H31F3N4O2S
Molecular Weight484.59 g/mol
Exact Mass484.21
IUPAC Name(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc([C@@H](C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1
InChIInChI=1S/C23H31F3N4O2S/c1-14(2)13-30(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(31)32)12-18(19)27-22-28-21(29-33-22)23(24,25)26/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,31,32)(H,27,28,29)/t15-/m0/s1
InChIKeyYOTIQXBMJOINJT-HNNXBMFYSA-N
XLogP6.67
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722091
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate
CID 135171762
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
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 126722312
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide
CID 135171926
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
(3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 146471992
ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 126722055
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (CID 126722306) is (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is CC(C)CN(c1ccc([C@@H](C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1.
What is the InChIKey of (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The InChIKey is YOTIQXBMJOINJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31F3N4O2S/c1-14(2)13-30(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(31)32)12-18(19)27-22-28-21(29-33-22)23(24,25)26/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,31,32)(H,27,28,29)/t15-/m0/s1.
What are the key properties of (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 484.59 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 126722306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).