4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

C23H21F4N3O3S — CID 87674469

IUPAC4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(Oc2cccc(C(F)(F)F)c2F)c2cccc(Nc3nccs3)n2)CC1
InChIInChI=1S/C23H21F4N3O3S/c24-19-15(23(25,26)27)3-1-5-17(19)33-20(13-7-9-14(10-8-13)21(31)32)16-4-2-6-18(29-16)30-22-28-11-12-34-22/h1-6,11-14,20H,7-10H2,(H,31,32)(H,28,29,30)
InChIKeyVRXPDCDUGRXIGI-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.45
Rot. Bonds7

About 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid

4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 87674469) has the molecular formula C23H21F4N3O3S and a molecular weight of 495.50 g/mol. Its IUPAC name is 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
PubChem CID87674469
Molecular FormulaC23H21F4N3O3S
Molecular Weight495.50 g/mol
Exact Mass495.12
IUPAC Name4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(Oc2cccc(C(F)(F)F)c2F)c2cccc(Nc3nccs3)n2)CC1
InChIInChI=1S/C23H21F4N3O3S/c24-19-15(23(25,26)27)3-1-5-17(19)33-20(13-7-9-14(10-8-13)21(31)32)16-4-2-6-18(29-16)30-22-28-11-12-34-22/h1-6,11-14,20H,7-10H2,(H,31,32)(H,28,29,30)
InChIKeyVRXPDCDUGRXIGI-UHFFFAOYSA-N
XLogP6.45
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid (CID 87674469) is 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(Oc2cccc(C(F)(F)F)c2F)c2cccc(Nc3nccs3)n2)CC1.
What is the InChIKey of 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VRXPDCDUGRXIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3S/c24-19-15(23(25,26)27)3-1-5-17(19)33-20(13-7-9-14(10-8-13)21(31)32)16-4-2-6-18(29-16)30-22-28-11-12-34-22/h1-6,11-14,20H,7-10H2,(H,31,32)(H,28,29,30).
What are the key properties of 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 495.50 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-3-(trifluoromethyl)phenoxy]-[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87674469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).