N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

C26H30Cl2FN3O3S — CID 144850315

IUPACN-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESO=C(NS(=O)N1CCC1)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C26H30Cl2FN3O3S/c27-20-10-18(11-21(28)12-20)15-31-8-4-17(5-9-31)16-35-25-14-24(29)23(13-22(25)19-2-3-19)26(33)30-36(34)32-6-1-7-32/h10-14,17,19H,1-9,15-16H2,(H,30,33)
InChIKeyQAZFXNOKVOGAED-UHFFFAOYSA-N
MW554.52 g/mol
LogP5.32
Rot. Bonds9

About N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (PubChem CID 144850315) has the molecular formula C26H30Cl2FN3O3S and a molecular weight of 554.52 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
PubChem CID144850315
Molecular FormulaC26H30Cl2FN3O3S
Molecular Weight554.52 g/mol
Exact Mass553.14
IUPAC NameN-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESO=C(NS(=O)N1CCC1)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C26H30Cl2FN3O3S/c27-20-10-18(11-21(28)12-20)15-31-8-4-17(5-9-31)16-35-25-14-24(29)23(13-22(25)19-2-3-19)26(33)30-36(34)32-6-1-7-32/h10-14,17,19H,1-9,15-16H2,(H,30,33)
InChIKeyQAZFXNOKVOGAED-UHFFFAOYSA-N
XLogP5.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide with MolForge

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Related Compounds

5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254
[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699583
5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzamide
CID 144850725
4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
CID 144850827
5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144850860
5-cyclopropyl-N-cyclopropylsulfinyl-2-fluoro-4-[(1-formylpiperidin-4-yl)methoxy]benzamide
CID 144850222
ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 144850326
1-[(3,5-dichlorophenyl)methyl]piperidine;methyl 5-cyclopropyl-2-fluoro-4-methoxybenzoate
CID 144850460
4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144850252
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (CID 144850315) is N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is O=C(NS(=O)N1CCC1)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The InChIKey is QAZFXNOKVOGAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O3S/c27-20-10-18(11-21(28)12-20)15-31-8-4-17(5-9-31)16-35-25-14-24(29)23(13-22(25)19-2-3-19)26(33)30-36(34)32-6-1-7-32/h10-14,17,19H,1-9,15-16H2,(H,30,33).
What are the key properties of N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide has a molecular weight of 554.52 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is sourced from PubChem (CID 144850315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).