4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C23H21F2N3O3S — CID 66610104

IUPAC4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)s2)cc1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C23H21F2N3O3S/c24-16-9-17(25)11-19(10-16)28-23(31)27-18-7-5-13(6-8-18)20-12-26-21(32-20)14-1-3-15(4-2-14)22(29)30/h5-12,14-15H,1-4H2,(H,29,30)(H2,27,28,31)
InChIKeyILEFATPFHNHPJC-UHFFFAOYSA-N
MW457.50 g/mol
LogP6.09
Rot. Bonds5

About 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 66610104) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID66610104
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC Name4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)s2)cc1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C23H21F2N3O3S/c24-16-9-17(25)11-19(10-16)28-23(31)27-18-7-5-13(6-8-18)20-12-26-21(32-20)14-1-3-15(4-2-14)22(29)30/h5-12,14-15H,1-4H2,(H,29,30)(H2,27,28,31)
InChIKeyILEFATPFHNHPJC-UHFFFAOYSA-N
XLogP6.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66609465
methyl 4-[5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 66610522
2-[4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetic acid
CID 66610758
1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 66613411
2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid
CID 66609480
methyl 4-[5-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 56929617
tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66610995
5-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazole
CID 118427022
4-[5-[4-(phenylcarbamoylamino)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610211
[2-ethoxy-2-oxo-1-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl] 2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
CID 123256032
ethyl 2-[4-[5-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetyl]oxyacetate
CID 123832619
4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
CID 66609987

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 66610104) is 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)s2)cc1)Nc1cc(F)cc(F)c1.
What is the InChIKey of 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ILEFATPFHNHPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c24-16-9-17(25)11-19(10-16)28-23(31)27-18-7-5-13(6-8-18)20-12-26-21(32-20)14-1-3-15(4-2-14)22(29)30/h5-12,14-15H,1-4H2,(H,29,30)(H2,27,28,31).
What are the key properties of 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 457.50 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66610104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).