3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid

C22H28ClF3N4O2S — CID 126722139

IUPAC3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid
SMILESCC(C)CN(c1ccc(C(CC(=O)O)C(F)(F)F)cc1Nc1nc(Cl)ns1)C1CCCCC1
InChIInChI=1S/C22H28ClF3N4O2S/c1-13(2)12-30(15-6-4-3-5-7-15)18-9-8-14(16(11-19(31)32)22(24,25)26)10-17(18)27-21-28-20(23)29-33-21/h8-10,13,15-16H,3-7,11-12H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyBUIRSUHPUDKTEZ-UHFFFAOYSA-N
MW505.01 g/mol
LogP6.85
Rot. Bonds9

About 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid

3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid (PubChem CID 126722139) has the molecular formula C22H28ClF3N4O2S and a molecular weight of 505.01 g/mol. Its IUPAC name is 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid
PubChem CID126722139
Molecular FormulaC22H28ClF3N4O2S
Molecular Weight505.01 g/mol
Exact Mass504.16
IUPAC Name3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid
SMILESCC(C)CN(c1ccc(C(CC(=O)O)C(F)(F)F)cc1Nc1nc(Cl)ns1)C1CCCCC1
InChIInChI=1S/C22H28ClF3N4O2S/c1-13(2)12-30(15-6-4-3-5-7-15)18-9-8-14(16(11-19(31)32)22(24,25)26)10-17(18)27-21-28-20(23)29-33-21/h8-10,13,15-16H,3-7,11-12H2,1-2H3,(H,31,32)(H,27,28,29)
InChIKeyBUIRSUHPUDKTEZ-UHFFFAOYSA-N
XLogP6.85
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 56.85
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-[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
2-[4-[Cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 126722312
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 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid (CID 126722139) is 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid is CC(C)CN(c1ccc(C(CC(=O)O)C(F)(F)F)cc1Nc1nc(Cl)ns1)C1CCCCC1.
What is the InChIKey of 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is BUIRSUHPUDKTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N4O2S/c1-13(2)12-30(15-6-4-3-5-7-15)18-9-8-14(16(11-19(31)32)22(24,25)26)10-17(18)27-21-28-20(23)29-33-21/h8-10,13,15-16H,3-7,11-12H2,1-2H3,(H,31,32)(H,27,28,29).
What are the key properties of 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid?
3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 505.01 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 126722139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).