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

C22H31F3N4O2S — CID 135153057

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C22H31F3N4O2S/c1-6-15(10-19(30)31)16-7-8-18(29(11-13(2)3)12-14(4)5)17(9-16)26-21-27-20(28-32-21)22(23,24)25/h7-9,13-15H,6,10-12H2,1-5H3,(H,30,31)(H,26,27,28)
InChIKeyHKOAGFXSSIUCLZ-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.39
Rot. Bonds11

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

3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid (PubChem CID 135153057) has the molecular formula C22H31F3N4O2S and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid
PubChem CID135153057
Molecular FormulaC22H31F3N4O2S
Molecular Weight472.58 g/mol
Exact Mass472.21
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C22H31F3N4O2S/c1-6-15(10-19(30)31)16-7-8-18(29(11-13(2)3)12-14(4)5)17(9-16)26-21-27-20(28-32-21)22(23,24)25/h7-9,13-15H,6,10-12H2,1-5H3,(H,30,31)(H,26,27,28)
InChIKeyHKOAGFXSSIUCLZ-UHFFFAOYSA-N
XLogP6.39
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[Bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid
CID 126722141
3-[4-[Cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722153
3-[4-[Bis(2-methylpropyl)amino]-3-[[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]butanoic acid
CID 126722208
(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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid (CID 135153057) is 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid?
The InChIKey is HKOAGFXSSIUCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O2S/c1-6-15(10-19(30)31)16-7-8-18(29(11-13(2)3)12-14(4)5)17(9-16)26-21-27-20(28-32-21)22(23,24)25/h7-9,13-15H,6,10-12H2,1-5H3,(H,30,31)(H,26,27,28).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid has a molecular weight of 472.58 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 135153057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).