4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid

C21H21F3N2O5 — CID 16756850

IUPAC4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)
InChIKeyXDVFKCZZXOGEMN-UHFFFAOYSA-N
MW438.40 g/mol
LogP4.80
Rot. Bonds6

About 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid

4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid (PubChem CID 16756850) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid
PubChem CID16756850
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)
InChIKeyXDVFKCZZXOGEMN-UHFFFAOYSA-N
XLogP4.80
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
CID 60196738
4-{[(2S,4S)-4-fluoro-1-[2-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]methoxy}benzoic acid
CID 23647825
4-[4-[[4-(Trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzamide
CID 130431473
trans-4-{4-[3-(4-Trifluoromethoxyphenyl)ureido]cyclohexyloxy}benzoic acid
CID 44427448
trans-4-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-cyclohexyloxy}-benzoic acid
CID 60196634
4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methoxyphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]methoxy}benzoic acid
CID 23647822
4-{[(2S,4S)-1-[2-(3-ethyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy}benzoic acid
CID 23647826
4-{[(2S,4S)-4-fluoro-1-[2-(4-{[(2-methylphenyl)carbamoyl]amino}-3-(trifluoromethyl)phenyl)acetyl]pyrrolidin-2-yl]methoxy}benzoic acid
CID 23647828
3-{4-[1-(4-Propylcyclohexyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid
CID 16100311
3-(4-((1-(4-Phenoxycyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100333
3-(4-((1-(4-Cyclopropylidenecyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100335
Methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
CID 16756274

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid?
The IUPAC name of 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid (CID 16756850) is 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid?
The canonical SMILES for 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCC(Oc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid?
The InChIKey is XDVFKCZZXOGEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29).
What are the key properties of 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid?
4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid has a molecular weight of 438.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoic acid is sourced from PubChem (CID 16756850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).