5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane

C30H43Cl2FN2O3S — CID 144850656

IUPAC5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane
SMILESCC.CC.COCC(c1ccc(Cl)cc1Cl)N1CCC(COc2cc(F)c(C(=O)NSC)cc2C2CC2)CC1
InChIInChI=1S/C26H31Cl2FN2O3S.2C2H6/c1-33-15-24(19-6-5-18(27)11-22(19)28)31-9-7-16(8-10-31)14-34-25-13-23(29)21(26(32)30-35-2)12-20(25)17-3-4-17;2*1-2/h5-6,11-13,16-17,24H,3-4,7-10,14-15H2,1-2H3,(H,30,32);2*1-2H3
InChIKeyUVADLLFTECETFA-UHFFFAOYSA-N
MW601.66 g/mol
LogP8.55
Rot. Bonds10

About 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane

5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane (PubChem CID 144850656) has the molecular formula C30H43Cl2FN2O3S and a molecular weight of 601.66 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane
PubChem CID144850656
Molecular FormulaC30H43Cl2FN2O3S
Molecular Weight601.66 g/mol
Exact Mass600.24
IUPAC Name5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane
SMILESCC.CC.COCC(c1ccc(Cl)cc1Cl)N1CCC(COc2cc(F)c(C(=O)NSC)cc2C2CC2)CC1
InChIInChI=1S/C26H31Cl2FN2O3S.2C2H6/c1-33-15-24(19-6-5-18(27)11-22(19)28)31-9-7-16(8-10-31)14-34-25-13-23(29)21(26(32)30-35-2)12-20(25)17-3-4-17;2*1-2/h5-6,11-13,16-17,24H,3-4,7-10,14-15H2,1-2H3,(H,30,32);2*1-2H3
InChIKeyUVADLLFTECETFA-UHFFFAOYSA-N
XLogP8.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118110736
N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850421
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide
CID 144850757
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110701
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
4-[[1-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110607
4-[[1-(4-bromo-3-chloro-N-hydroxyanilino)sulfanylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144850037
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144849863
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-2-fluoro-N-methylsulfanyl-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144850164
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118110865

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane?
The IUPAC name of 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane (CID 144850656) is 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane?
The canonical SMILES for 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane is CC.CC.COCC(c1ccc(Cl)cc1Cl)N1CCC(COc2cc(F)c(C(=O)NSC)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane?
The InChIKey is UVADLLFTECETFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2FN2O3S.2C2H6/c1-33-15-24(19-6-5-18(27)11-22(19)28)31-9-7-16(8-10-31)14-34-25-13-23(29)21(26(32)30-35-2)12-20(25)17-3-4-17;2*1-2/h5-6,11-13,16-17,24H,3-4,7-10,14-15H2,1-2H3,(H,30,32);2*1-2H3.
What are the key properties of 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane?
5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane has a molecular weight of 601.66 g/mol, XLogP of 8.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane is sourced from PubChem (CID 144850656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).