2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid

C20H21FN2O4 — CID 72793023

IUPAC2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O4/c21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-20(26)23-18-4-2-1-3-17(18)19(24)25/h1-6,9-10,14,16H,7-8,11-12H2,(H,24,25)(H2,22,23,26)
InChIKeyVHVWSNNRYZAKFT-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.04
Rot. Bonds5

About 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid

2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid (PubChem CID 72793023) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid
PubChem CID72793023
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O4/c21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-20(26)23-18-4-2-1-3-17(18)19(24)25/h1-6,9-10,14,16H,7-8,11-12H2,(H,24,25)(H2,22,23,26)
InChIKeyVHVWSNNRYZAKFT-UHFFFAOYSA-N
XLogP4.04
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid?
The IUPAC name of 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid (CID 72793023) is 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid is O=C(Nc1ccccc1C(=O)O)NC1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid?
The InChIKey is VHVWSNNRYZAKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-20(26)23-18-4-2-1-3-17(18)19(24)25/h1-6,9-10,14,16H,7-8,11-12H2,(H,24,25)(H2,22,23,26).
What are the key properties of 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid?
2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid has a molecular weight of 372.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 72793023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).