4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid

C18H17F4NO5 — CID 1201996

IUPAC4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C18H17F4NO5/c19-17(20)18(21,22)9-28-16(27)13-4-2-1-3-12(13)14(24)23-11-7-5-10(6-8-11)15(25)26/h1-2,5-8,12-13,17H,3-4,9H2,(H,23,24)(H,25,26)/t12-,13+/m1/s1
InChIKeyWXCHDETYVQEOEU-OLZOCXBDSA-N
MW403.33 g/mol
LogP3.35
Rot. Bonds7

About 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid

4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid (PubChem CID 1201996) has the molecular formula C18H17F4NO5 and a molecular weight of 403.33 g/mol. Its IUPAC name is 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
PubChem CID1201996
Molecular FormulaC18H17F4NO5
Molecular Weight403.33 g/mol
Exact Mass403.10
IUPAC Name4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C18H17F4NO5/c19-17(20)18(21,22)9-28-16(27)13-4-2-1-3-12(13)14(24)23-11-7-5-10(6-8-11)15(25)26/h1-2,5-8,12-13,17H,3-4,9H2,(H,23,24)(H,25,26)/t12-,13+/m1/s1
InChIKeyWXCHDETYVQEOEU-OLZOCXBDSA-N
XLogP3.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 1253003
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873840
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
4-[[6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873838
4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
CID 11893379
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727158
propan-2-yl (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727155

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid (CID 1201996) is 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
The InChIKey is WXCHDETYVQEOEU-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H17F4NO5/c19-17(20)18(21,22)9-28-16(27)13-4-2-1-3-12(13)14(24)23-11-7-5-10(6-8-11)15(25)26/h1-2,5-8,12-13,17H,3-4,9H2,(H,23,24)(H,25,26)/t12-,13+/m1/s1.
What are the key properties of 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid?
4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid has a molecular weight of 403.33 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,6S)-6-(2,2,3,3-tetrafluoropropoxycarbonyl)cyclohex-3-ene-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1201996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).