3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid

C17H12F4N2O5 — CID 118626163

IUPAC3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid
SMILESNC(=O)c1cc(C(=O)O)ccc1C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C17H12F4N2O5/c18-16(19)17(20,21)28-12-4-2-1-3-11(12)23-14(25)9-6-5-8(15(26)27)7-10(9)13(22)24/h1-7,16H,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyMTSUPAYSDLZOEH-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.97
Rot. Bonds7

About 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid

3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid (PubChem CID 118626163) has the molecular formula C17H12F4N2O5 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid
PubChem CID118626163
Molecular FormulaC17H12F4N2O5
Molecular Weight400.28 g/mol
Exact Mass400.07
IUPAC Name3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid
SMILESNC(=O)c1cc(C(=O)O)ccc1C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C17H12F4N2O5/c18-16(19)17(20,21)28-12-4-2-1-3-11(12)23-14(25)9-6-5-8(15(26)27)7-10(9)13(22)24/h1-7,16H,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyMTSUPAYSDLZOEH-UHFFFAOYSA-N
XLogP2.97
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole
CID 118626162
4-(difluoromethyl)-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-3-carboxamide
CID 91613425
4-[(2-phenylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 16645441
4-[2-[(2-carboxybenzoyl)amino]phenoxy]phthalic acid
CID 18506111
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
4-iodo-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 43034347
N-[2-(trifluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 16572142
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
2-hydroxy-N-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 30206059
4-[(2-phenoxyphenyl)carbamoyl]benzene-1,3-dicarboxylate
CID 7232593
2-methyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17395074
4-[(5-carboxy-2-methoxyphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 53269765

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid (CID 118626163) is 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid is NC(=O)c1cc(C(=O)O)ccc1C(=O)Nc1ccccc1OC(F)(F)C(F)F.
What is the InChIKey of 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid?
The InChIKey is MTSUPAYSDLZOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O5/c18-16(19)17(20,21)28-12-4-2-1-3-11(12)23-14(25)9-6-5-8(15(26)27)7-10(9)13(22)24/h1-7,16H,(H2,22,24)(H,23,25)(H,26,27).
What are the key properties of 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid?
3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid has a molecular weight of 400.28 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 118626163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).