5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H32F4N2O3 — CID 169003992

IUPAC5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOc1cc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C32H32F4N2O3/c1-41-29-17-25(16-28(37-29)32(34,35)36)26-5-2-4-23-15-24(31(39)40)10-11-27(23)30(26)22-8-6-20(7-9-22)14-21-18-38(19-21)13-3-12-33/h6-11,15-17,21H,2-5,12-14,18-19H2,1H3,(H,39,40)
InChIKeyOESHGBAIVGGLQJ-UHFFFAOYSA-N
MW568.61 g/mol
LogP6.94
Rot. Bonds9

About 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169003992) has the molecular formula C32H32F4N2O3 and a molecular weight of 568.61 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID169003992
Molecular FormulaC32H32F4N2O3
Molecular Weight568.61 g/mol
Exact Mass568.23
IUPAC Name5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOc1cc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C32H32F4N2O3/c1-41-29-17-25(16-28(37-29)32(34,35)36)26-5-2-4-23-15-24(31(39)40)10-11-27(23)30(26)22-8-6-20(7-9-22)14-21-18-38(19-21)13-3-12-33/h6-11,15-17,21H,2-5,12-14,18-19H2,1H3,(H,39,40)
InChIKeyOESHGBAIVGGLQJ-UHFFFAOYSA-N
XLogP6.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169003992) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is COc1cc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)cc(C(F)(F)F)n1.
What is the InChIKey of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is OESHGBAIVGGLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N2O3/c1-41-29-17-25(16-28(37-29)32(34,35)36)26-5-2-4-23-15-24(31(39)40)10-11-27(23)30(26)22-8-6-20(7-9-22)14-21-18-38(19-21)13-3-12-33/h6-11,15-17,21H,2-5,12-14,18-19H2,1H3,(H,39,40).
What are the key properties of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 568.61 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169003992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).