4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane

C30H35FN2O2 — CID 144850073

IUPAC4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane
SMILESCC.CC1(COc2cc(F)c(C(N)=O)cc2C2CC2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H29FN2O2.C2H6/c1-28(18-33-25-15-24(29)23(27(30)32)14-22(25)19-12-13-19)16-31(17-28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-2/h2-11,14-15,19,26H,12-13,16-18H2,1H3,(H2,30,32);1-2H3
InChIKeyBRUUSCBFKPWTHN-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.32
Rot. Bonds8

About 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane

4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane (PubChem CID 144850073) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane.

Molecular Properties

Compound Name4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane
PubChem CID144850073
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane
SMILESCC.CC1(COc2cc(F)c(C(N)=O)cc2C2CC2)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H29FN2O2.C2H6/c1-28(18-33-25-15-24(29)23(27(30)32)14-22(25)19-12-13-19)16-31(17-28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-2/h2-11,14-15,19,26H,12-13,16-18H2,1H3,(H2,30,32);1-2H3
InChIKeyBRUUSCBFKPWTHN-UHFFFAOYSA-N
XLogP6.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 135134480
4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118120513
(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 137442505
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate
CID 144850145
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
CID 118111050
1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen
CID 144850412
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
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen
CID 144850083

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane?
The IUPAC name of 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane (CID 144850073) is 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane.
What is the SMILES notation for 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane?
The canonical SMILES for 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane is CC.CC1(COc2cc(F)c(C(N)=O)cc2C2CC2)CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane?
The InChIKey is BRUUSCBFKPWTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2.C2H6/c1-28(18-33-25-15-24(29)23(27(30)32)14-22(25)19-12-13-19)16-31(17-28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-2/h2-11,14-15,19,26H,12-13,16-18H2,1H3,(H2,30,32);1-2H3.
What are the key properties of 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane?
4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane has a molecular weight of 474.62 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane is sourced from PubChem (CID 144850073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).