4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate

C30H38F4N2O4S — CID 144850145

IUPAC4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate
SMILESFC(F)(F)CCS.NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.O.O.[H][H]
InChIInChI=1S/C27H27FN2O2.C3H5F3S.2H2O.H2/c28-24-14-25(22(19-11-12-19)13-23(24)27(29)31)32-17-18-15-30(16-18)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;4-3(5,6)1-2-7;;;/h1-10,13-14,18-19,26H,11-12,15-17H2,(H2,29,31);7H,1-2H2;2*1H2;1H
InChIKeyVMCYWBKMUMWZHZ-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.37
Rot. Bonds9

About 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate

4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate (PubChem CID 144850145) has the molecular formula C30H38F4N2O4S and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate.

Molecular Properties

Compound Name4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate
PubChem CID144850145
Molecular FormulaC30H38F4N2O4S
Molecular Weight598.70 g/mol
Exact Mass598.25
IUPAC Name4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate
SMILESFC(F)(F)CCS.NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.O.O.[H][H]
InChIInChI=1S/C27H27FN2O2.C3H5F3S.2H2O.H2/c28-24-14-25(22(19-11-12-19)13-23(24)27(29)31)32-17-18-15-30(16-18)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;4-3(5,6)1-2-7;;;/h1-10,13-14,18-19,26H,11-12,15-17H2,(H2,29,31);7H,1-2H2;2*1H2;1H
InChIKeyVMCYWBKMUMWZHZ-UHFFFAOYSA-N
XLogP5.37
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
CID 144850807
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
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
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-2-fluoro-N-methylsulfinyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118120629
4-[(1-benzhydryl-3-methylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;ethane
CID 144850073
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
3-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 141398506

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate?
The IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate (CID 144850145) is 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate.
What is the SMILES notation for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate?
The canonical SMILES for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate is FC(F)(F)CCS.NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.O.O.[H][H].
What is the InChIKey of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate?
The InChIKey is VMCYWBKMUMWZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2.C3H5F3S.2H2O.H2/c28-24-14-25(22(19-11-12-19)13-23(24)27(29)31)32-17-18-15-30(16-18)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;4-3(5,6)1-2-7;;;/h1-10,13-14,18-19,26H,11-12,15-17H2,(H2,29,31);7H,1-2H2;2*1H2;1H.
What are the key properties of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate?
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate has a molecular weight of 598.70 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate is sourced from PubChem (CID 144850145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).