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

C31H29ClF4N2O2 — CID 163262736

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

6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262736) has the molecular formula C31H29ClF4N2O2 and a molecular weight of 573.03 g/mol. Its IUPAC name is 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262736
• Molecular Formula: C31H29ClF4N2O2
• Molecular Weight: 573.03 g/mol
• Exact Mass: 572.19
• IUPAC Name: 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ncc(Cl)cc1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C31H29ClF4N2O2/c32-24-15-27(31(34,35)36)29(37-16-24)26-4-1-3-22-14-23(30(39)40)9-10-25(22)28(26)21-7-5-19(6-8-21)13-20-17-38(18-20)12-2-11-33/h5-10,14-16,20H,1-4,11-13,17-18H2,(H,39,40)
• InChIKey: UKQIGEITUUIQFF-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.03
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262736) is 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ncc(Cl)cc1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1.

What is the InChIKey of 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is UKQIGEITUUIQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF4N2O2/c32-24-15-27(31(34,35)36)29(37-16-24)26-4-1-3-22-14-23(30(39)40)9-10-25(22)28(26)21-7-5-19(6-8-21)13-20-17-38(18-20)12-2-11-33/h5-10,14-16,20H,1-4,11-13,17-18H2,(H,39,40).

What are the key properties of 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 573.03 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).