4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid

C24H21F3N4O5S — CID 162557215

IUPAC4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
SMILESC=C(c1nc(C(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F)cs1)C1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C24H21F3N4O5S/c1-13(14-3-6-16(7-4-14)35-23-28-9-2-10-29-23)21-31-18(12-37-21)20(32)30-17-8-5-15(22(33)34)11-19(17)36-24(25,26)27/h2,5,8-12,14,16H,1,3-4,6-7H2,(H,30,32)(H,33,34)
InChIKeyRODFOQURBXOJBL-UHFFFAOYSA-N
MW534.52 g/mol
LogP5.43
Rot. Bonds8

About 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid

4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid (PubChem CID 162557215) has the molecular formula C24H21F3N4O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
PubChem CID162557215
Molecular FormulaC24H21F3N4O5S
Molecular Weight534.52 g/mol
Exact Mass534.12
IUPAC Name4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid
SMILESC=C(c1nc(C(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F)cs1)C1CCC(Oc2ncccn2)CC1
InChIInChI=1S/C24H21F3N4O5S/c1-13(14-3-6-16(7-4-14)35-23-28-9-2-10-29-23)21-31-18(12-37-21)20(32)30-17-8-5-15(22(33)34)11-19(17)36-24(25,26)27/h2,5,8-12,14,16H,1,3-4,6-7H2,(H,30,32)(H,33,34)
InChIKeyRODFOQURBXOJBL-UHFFFAOYSA-N
XLogP5.43
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid (CID 162557215) is 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid is C=C(c1nc(C(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F)cs1)C1CCC(Oc2ncccn2)CC1.
What is the InChIKey of 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is RODFOQURBXOJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5S/c1-13(14-3-6-16(7-4-14)35-23-28-9-2-10-29-23)21-31-18(12-37-21)20(32)30-17-8-5-15(22(33)34)11-19(17)36-24(25,26)27/h2,5,8-12,14,16H,1,3-4,6-7H2,(H,30,32)(H,33,34).
What are the key properties of 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid?
4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 534.52 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(4-pyrimidin-2-yloxycyclohexyl)ethenyl]-1,3-thiazole-4-carbonyl]amino]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 162557215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).