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

C21H29F3N4O2S — CID 126722083

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C21H29F3N4O2S/c1-12(2)10-28(11-13(3)4)17-7-6-15(14(5)8-18(29)30)9-16(17)25-20-27-26-19(31-20)21(22,23)24/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,25,27)(H,29,30)
InChIKeyPVMNIEAHLNXJHJ-UHFFFAOYSA-N
MW458.55 g/mol
LogP6.00
Rot. Bonds10

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

3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid (PubChem CID 126722083) has the molecular formula C21H29F3N4O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
PubChem CID126722083
Molecular FormulaC21H29F3N4O2S
Molecular Weight458.55 g/mol
Exact Mass458.20
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C21H29F3N4O2S/c1-12(2)10-28(11-13(3)4)17-7-6-15(14(5)8-18(29)30)9-16(17)25-20-27-26-19(31-20)21(22,23)24/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,25,27)(H,29,30)
InChIKeyPVMNIEAHLNXJHJ-UHFFFAOYSA-N
XLogP6.00
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
CID 135153217
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722091
3-[4-[bis(2-methylpropyl)amino]-3-[(2-methyltetrazol-5-yl)amino]phenyl]butanoic acid
CID 135171997
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190
3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
CID 158078530
(3R)-3-[4-[2-methylpropyl(5-methylsulfonyloxypentyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 146471992
methyl (3R)-3-[4-[[(2R)-2-methoxypropyl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate
CID 135171973
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid
CID 90459153
3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid
CID 126722142
3-[3-[(4-benzyl-2-methyl-1,3-thiazol-5-yl)amino]-4-[bis(2-methylpropyl)amino]phenyl]butanoic acid
CID 135172065
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
(3R)-3-[3-[[5-(methylcarbamoyl)-1,3,4-thiadiazol-2-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172250

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid (CID 126722083) is 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The InChIKey is PVMNIEAHLNXJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2S/c1-12(2)10-28(11-13(3)4)17-7-6-15(14(5)8-18(29)30)9-16(17)25-20-27-26-19(31-20)21(22,23)24/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,25,27)(H,29,30).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid has a molecular weight of 458.55 g/mol, XLogP of 6.00, 10 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-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 126722083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).