5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide

C25H28F4N2O2S — CID 144849863

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESCSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1F
InChIInChI=1S/C25H28F4N2O2S/c1-34-30-24(32)20-12-19(17-6-7-17)23(13-22(20)26)33-15-16-8-10-31(11-9-16)14-18-4-2-3-5-21(18)25(27,28)29/h2-5,12-13,16-17H,6-11,14-15H2,1H3,(H,30,32)
InChIKeyYAZSXEKPFCBDLD-UHFFFAOYSA-N
MW496.57 g/mol
LogP6.02
Rot. Bonds8

About 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide

5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide (PubChem CID 144849863) has the molecular formula C25H28F4N2O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
PubChem CID144849863
Molecular FormulaC25H28F4N2O2S
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESCSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1F
InChIInChI=1S/C25H28F4N2O2S/c1-34-30-24(32)20-12-19(17-6-7-17)23(13-22(20)26)33-15-16-8-10-31(11-9-16)14-18-4-2-3-5-21(18)25(27,28)29/h2-5,12-13,16-17H,6-11,14-15H2,1H3,(H,30,32)
InChIKeyYAZSXEKPFCBDLD-UHFFFAOYSA-N
XLogP6.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144850164
4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144850252
5-cyclopropyl-4-[[1-(3,5-dichlorobenzoyl)piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methoxy]benzamide;cyclopropylmethanol
CID 144850214
5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide
CID 144850376
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 118110672
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110846
5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane
CID 144850656
N-(azetidin-1-ylsulfanyl)-4-[[1-[(2-chloro-4-cyclopropylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzamide;4-[[1-[(2-chloro-4-cyclopropylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;chloromethane;ethane
CID 144850714
5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
CID 144850616
4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144850037

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide (CID 144849863) is 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide is CSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide?
The InChIKey is YAZSXEKPFCBDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O2S/c1-34-30-24(32)20-12-19(17-6-7-17)23(13-22(20)26)33-15-16-8-10-31(11-9-16)14-18-4-2-3-5-21(18)25(27,28)29/h2-5,12-13,16-17H,6-11,14-15H2,1H3,(H,30,32).
What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide?
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide has a molecular weight of 496.57 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide is sourced from PubChem (CID 144849863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).