3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid

C27H26FNO3 — CID 141398506

IUPAC3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)cc(OCC2CN(C(c3ccccc3)c3ccccc3)C2)c1F
InChIInChI=1S/C27H26FNO3/c28-25-23(27(30)31)13-22(19-11-12-19)14-24(25)32-17-18-15-29(16-18)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,18-19,26H,11-12,15-17H2,(H,30,31)
InChIKeyMIQJMLPOCARNGT-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.50
Rot. Bonds8

About 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid

3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 141398506) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID141398506
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)cc(OCC2CN(C(c3ccccc3)c3ccccc3)C2)c1F
InChIInChI=1S/C27H26FNO3/c28-25-23(27(30)31)13-22(19-11-12-19)14-24(25)32-17-18-15-29(16-18)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,18-19,26H,11-12,15-17H2,(H,30,31)
InChIKeyMIQJMLPOCARNGT-UHFFFAOYSA-N
XLogP5.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone
CID 144850413
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 86703781
1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen
CID 144850412
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
CID 118120319
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate
CID 144850145
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
CID 144850807
5-cyclopropyl-2-fluoro-N-methylsulfinyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118120629
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide;molecular hydrogen
CID 144850521
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[(S)-phenyl(pyridin-2-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118111060

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid (CID 141398506) is 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)cc(OCC2CN(C(c3ccccc3)c3ccccc3)C2)c1F.
What is the InChIKey of 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is MIQJMLPOCARNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3/c28-25-23(27(30)31)13-22(19-11-12-19)14-24(25)32-17-18-15-29(16-18)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-14,18-19,26H,11-12,15-17H2,(H,30,31).
What are the key properties of 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid?
3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 431.51 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 141398506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).