5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide

C27H30Cl2F2N2O4S — CID 129295994

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(F)(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1
InChIInChI=1S/C27H30Cl2F2N2O4S/c1-16(18-10-19(28)12-20(29)11-18)33-8-6-27(31,7-9-33)15-37-25-14-24(30)23(13-22(25)17-2-3-17)26(34)32-38(35,36)21-4-5-21/h10-14,16-17,21H,2-9,15H2,1H3,(H,32,34)
InChIKeyKJUNTBYQIYJFPX-UHFFFAOYSA-N
MW587.52 g/mol
LogP6.18
Rot. Bonds9

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide (PubChem CID 129295994) has the molecular formula C27H30Cl2F2N2O4S and a molecular weight of 587.52 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide
PubChem CID129295994
Molecular FormulaC27H30Cl2F2N2O4S
Molecular Weight587.52 g/mol
Exact Mass586.13
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCC(F)(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1
InChIInChI=1S/C27H30Cl2F2N2O4S/c1-16(18-10-19(28)12-20(29)11-18)33-8-6-27(31,7-9-33)15-37-25-14-24(30)23(13-22(25)17-2-3-17)26(34)32-38(35,36)21-4-5-21/h10-14,16-17,21H,2-9,15H2,1H3,(H,32,34)
InChIKeyKJUNTBYQIYJFPX-UHFFFAOYSA-N
XLogP6.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
CID 118111050
N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
CID 118110982
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110701
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(1-ethyl-4,4-difluorocyclohexyl)methoxy]-2-fluorobenzamide
CID 171344580
4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide;4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide;5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[(3R,6R)-1-[(1R)-1-(3,5-dichlorophenyl)ethyl]-6-methylpiperidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
CID 161431646
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111413
4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[3-(3,5-dichlorophenyl)oxetan-3-yl]piperidin-4-yl]methoxy]-2-fluorobenzamide;5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2-methoxyethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[3-(3,5-dichlorophenyl)oxetan-3-yl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 159301501
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]benzamide
CID 90016208
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)propyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
CID 138516148
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide (CID 129295994) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide is CC(c1cc(Cl)cc(Cl)c1)N1CCC(F)(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide?
The InChIKey is KJUNTBYQIYJFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F2N2O4S/c1-16(18-10-19(28)12-20(29)11-18)33-8-6-27(31,7-9-33)15-37-25-14-24(30)23(13-22(25)17-2-3-17)26(34)32-38(35,36)21-4-5-21/h10-14,16-17,21H,2-9,15H2,1H3,(H,32,34).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide has a molecular weight of 587.52 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluorobenzamide is sourced from PubChem (CID 129295994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).