2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid

C23H23F5N2O5S — CID 122660552

IUPAC2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid
SMILESCC(F)(F)Oc1cccc(NC(=S)NC2CCC(Oc3ccc(OC(F)(F)F)cc3C(=O)O)CC2)c1
InChIInChI=1S/C23H23F5N2O5S/c1-22(24,25)34-16-4-2-3-14(11-16)30-21(36)29-13-5-7-15(8-6-13)33-19-10-9-17(35-23(26,27)28)12-18(19)20(31)32/h2-4,9-13,15H,5-8H2,1H3,(H,31,32)(H2,29,30,36)
InChIKeySFOPIYWKFICRDH-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.95
Rot. Bonds8

About 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid

2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid (PubChem CID 122660552) has the molecular formula C23H23F5N2O5S and a molecular weight of 534.50 g/mol. Its IUPAC name is 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid
PubChem CID122660552
Molecular FormulaC23H23F5N2O5S
Molecular Weight534.50 g/mol
Exact Mass534.12
IUPAC Name2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid
SMILESCC(F)(F)Oc1cccc(NC(=S)NC2CCC(Oc3ccc(OC(F)(F)F)cc3C(=O)O)CC2)c1
InChIInChI=1S/C23H23F5N2O5S/c1-22(24,25)34-16-4-2-3-14(11-16)30-21(36)29-13-5-7-15(8-6-13)33-19-10-9-17(35-23(26,27)28)12-18(19)20(31)32/h2-4,9-13,15H,5-8H2,1H3,(H,31,32)(H2,29,30,36)
InChIKeySFOPIYWKFICRDH-UHFFFAOYSA-N
XLogP5.95
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide
CID 122660559
1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 144808226
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 157405086
1-cyclopropyl-3-(3-phenoxyphenyl)thiourea
CID 115570462
1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 159484984
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
(3S)-2,2-dimethyl-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 71125129
4-(pentanoylamino)-N-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 127145276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid (CID 122660552) is 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid is CC(F)(F)Oc1cccc(NC(=S)NC2CCC(Oc3ccc(OC(F)(F)F)cc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid?
The InChIKey is SFOPIYWKFICRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N2O5S/c1-22(24,25)34-16-4-2-3-14(11-16)30-21(36)29-13-5-7-15(8-6-13)33-19-10-9-17(35-23(26,27)28)12-18(19)20(31)32/h2-4,9-13,15H,5-8H2,1H3,(H,31,32)(H2,29,30,36).
What are the key properties of 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid?
2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid has a molecular weight of 534.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 122660552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).