acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen

C33H43FN2O4 — CID 144850083

IUPACacetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen
SMILESCC=O.CNC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1F.CO.[H][H]
InChIInChI=1S/C30H33FN2O2.C2H4O.CH4O.H2/c1-32-30(34)26-18-25(22-12-13-22)28(19-27(26)31)35-20-21-14-16-33(17-15-21)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-2-3;1-2;/h2-11,18-19,21-22,29H,12-17,20H2,1H3,(H,32,34);2H,1H3;2H,1H3;1H
InChIKeyTUWPOZOQFAXKJC-UHFFFAOYSA-N
MW550.72 g/mol
LogP6.00
Rot. Bonds8

About acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen

acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen (PubChem CID 144850083) has the molecular formula C33H43FN2O4 and a molecular weight of 550.72 g/mol. Its IUPAC name is acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen.

Molecular Properties

Compound Nameacetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen
PubChem CID144850083
Molecular FormulaC33H43FN2O4
Molecular Weight550.72 g/mol
Exact Mass550.32
IUPAC Nameacetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen
SMILESCC=O.CNC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1F.CO.[H][H]
InChIInChI=1S/C30H33FN2O2.C2H4O.CH4O.H2/c1-32-30(34)26-18-25(22-12-13-22)28(19-27(26)31)35-20-21-14-16-33(17-15-21)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-2-3;1-2;/h2-11,18-19,21-22,29H,12-17,20H2,1H3,(H,32,34);2H,1H3;2H,1H3;1H
InChIKeyTUWPOZOQFAXKJC-UHFFFAOYSA-N
XLogP6.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene
CID 144850262
5-cyclopropyl-2-fluoro-N-methylsulfinyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118120629
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 86703781
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-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
CID 118120319
5-cyclopropyl-N-cyclopropylsulfinyl-2-fluoro-4-[(1-formylpiperidin-4-yl)methoxy]benzamide
CID 144850222
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;ethane;molecular hydrogen
CID 144850412
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
CID 144850827

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen?
The IUPAC name of acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen (CID 144850083) is acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen.
What is the SMILES notation for acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen?
The canonical SMILES for acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen is CC=O.CNC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1F.CO.[H][H].
What is the InChIKey of acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen?
The InChIKey is TUWPOZOQFAXKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2.C2H4O.CH4O.H2/c1-32-30(34)26-18-25(22-12-13-22)28(19-27(26)31)35-20-21-14-16-33(17-15-21)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-2-3;1-2;/h2-11,18-19,21-22,29H,12-17,20H2,1H3,(H,32,34);2H,1H3;2H,1H3;1H.
What are the key properties of acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen?
acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen has a molecular weight of 550.72 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen is sourced from PubChem (CID 144850083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).