5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid

C21H19F4NO5 — CID 168943106

IUPAC5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cc([C@H](OC(=O)NC3CCC3)C(F)(F)F)ccc2F)cc1C(=O)O
InChIInChI=1S/C21H19F4NO5/c1-30-17-8-6-11(9-15(17)19(27)28)14-10-12(5-7-16(14)22)18(21(23,24)25)31-20(29)26-13-3-2-4-13/h5-10,13,18H,2-4H2,1H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeySCDDDRBMNZQPSZ-SFHVURJKSA-N
MW441.38 g/mol
LogP5.08
Rot. Bonds6

About 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid

5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid (PubChem CID 168943106) has the molecular formula C21H19F4NO5 and a molecular weight of 441.38 g/mol. Its IUPAC name is 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid
PubChem CID168943106
Molecular FormulaC21H19F4NO5
Molecular Weight441.38 g/mol
Exact Mass441.12
IUPAC Name5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cc([C@H](OC(=O)NC3CCC3)C(F)(F)F)ccc2F)cc1C(=O)O
InChIInChI=1S/C21H19F4NO5/c1-30-17-8-6-11(9-15(17)19(27)28)14-10-12(5-7-16(14)22)18(21(23,24)25)31-20(29)26-13-3-2-4-13/h5-10,13,18H,2-4H2,1H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeySCDDDRBMNZQPSZ-SFHVURJKSA-N
XLogP5.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid (CID 168943106) is 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid is COc1ccc(-c2cc([C@H](OC(=O)NC3CCC3)C(F)(F)F)ccc2F)cc1C(=O)O.
What is the InChIKey of 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid?
The InChIKey is SCDDDRBMNZQPSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F4NO5/c1-30-17-8-6-11(9-15(17)19(27)28)14-10-12(5-7-16(14)22)18(21(23,24)25)31-20(29)26-13-3-2-4-13/h5-10,13,18H,2-4H2,1H3,(H,26,29)(H,27,28)/t18-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid?
5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid has a molecular weight of 441.38 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-(cyclobutylcarbamoyloxy)-2,2,2-trifluoroethyl]-2-fluorophenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 168943106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).