5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide

C27H32Cl2F2N2O4S — CID 138516148

IUPAC5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCCC(c1cc(Cl)cc(Cl)c1)N1CCC(F)(COCc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C27H32Cl2F2N2O4S/c1-3-25(18-10-20(28)13-21(29)11-18)33-8-6-27(31,7-9-33)16-37-15-19-12-24(30)23(14-22(19)17-4-5-17)26(34)32-38(2,35)36/h10-14,17,25H,3-9,15-16H2,1-2H3,(H,32,34)
InChIKeyYHDFPYMVGGZERI-UHFFFAOYSA-N
MW589.53 g/mol
LogP6.17
Rot. Bonds10

About 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 138516148) has the molecular formula C27H32Cl2F2N2O4S and a molecular weight of 589.53 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID138516148
Molecular FormulaC27H32Cl2F2N2O4S
Molecular Weight589.53 g/mol
Exact Mass588.14
IUPAC Name5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCCC(c1cc(Cl)cc(Cl)c1)N1CCC(F)(COCc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C27H32Cl2F2N2O4S/c1-3-25(18-10-20(28)13-21(29)11-18)33-8-6-27(31,7-9-33)16-37-15-19-12-24(30)23(14-22(19)17-4-5-17)26(34)32-38(2,35)36/h10-14,17,25H,3-9,15-16H2,1-2H3,(H,32,34)
InChIKeyYHDFPYMVGGZERI-UHFFFAOYSA-N
XLogP6.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butylsulfonyl-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-3-fluoroazetidin-3-yl]methoxymethyl]-2-fluorobenzamide
CID 138516334
5-cyclopropyl-4-[[1-(3,5-difluorobenzoyl)-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
CID 138516484
5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
CID 138516634
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111413
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide
CID 129295994
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
4-[[1-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(3,5-dichloro-2-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(1S)-1-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)propyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 158299033
5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 144850234
5-cyclopropyl-4-[[(1R,5S)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118120409
4-[(1-benzhydryl-3-fluoroazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118120513
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
CID 118111050

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide (CID 138516148) is 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide is CCC(c1cc(Cl)cc(Cl)c1)N1CCC(F)(COCc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is YHDFPYMVGGZERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2F2N2O4S/c1-3-25(18-10-20(28)13-21(29)11-18)33-8-6-27(31,7-9-33)16-37-15-19-12-24(30)23(14-22(19)17-4-5-17)26(34)32-38(2,35)36/h10-14,17,25H,3-9,15-16H2,1-2H3,(H,32,34).
What are the key properties of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 589.53 g/mol, XLogP of 6.17, 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-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 138516148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).