4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C24H21F4N3O3S — CID 66609465

IUPAC4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)s2)cc1)Nc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C24H21F4N3O3S/c25-18-3-1-2-17(24(26,27)28)20(18)31-23(34)30-16-10-8-13(9-11-16)19-12-29-21(35-19)14-4-6-15(7-5-14)22(32)33/h1-3,8-12,14-15H,4-7H2,(H,32,33)(H2,30,31,34)
InChIKeyLAYRFCQDAFXQBI-UHFFFAOYSA-N
MW507.51 g/mol
LogP6.97
Rot. Bonds5

About 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 66609465) has the molecular formula C24H21F4N3O3S and a molecular weight of 507.51 g/mol. Its IUPAC name is 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID66609465
Molecular FormulaC24H21F4N3O3S
Molecular Weight507.51 g/mol
Exact Mass507.12
IUPAC Name4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)s2)cc1)Nc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C24H21F4N3O3S/c25-18-3-1-2-17(24(26,27)28)20(18)31-23(34)30-16-10-8-13(9-11-16)19-12-29-21(35-19)14-4-6-15(7-5-14)22(32)33/h1-3,8-12,14-15H,4-7H2,(H,32,33)(H2,30,31,34)
InChIKeyLAYRFCQDAFXQBI-UHFFFAOYSA-N
XLogP6.97
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610104
methyl 4-[5-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 66610522
1-[4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(2,3,4-trifluorophenyl)urea
CID 66613411
2-[4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetic acid
CID 66610758
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
4-[5-[4-(phenylcarbamoylamino)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610211
4-[(2,6-difluorophenyl)carbamoylamino]benzoic acid
CID 61196504
methyl 4,4-bis[5-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 123277242
[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
trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69239536

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 66609465) is 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2cnc(C3CCC(C(=O)O)CC3)s2)cc1)Nc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LAYRFCQDAFXQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3S/c25-18-3-1-2-17(24(26,27)28)20(18)31-23(34)30-16-10-8-13(9-11-16)19-12-29-21(35-19)14-4-6-15(7-5-14)22(32)33/h1-3,8-12,14-15H,4-7H2,(H,32,33)(H2,30,31,34).
What are the key properties of 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 507.51 g/mol, XLogP of 6.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[2-fluoro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66609465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).