4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C25H27ClF4N2O4S — CID 118110940

IUPAC4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C(F)(F)F)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H27ClF4N2O4S/c1-37(34,35)31-24(33)19-11-18(17-3-4-17)23(12-22(19)27)36-14-15-6-8-32(9-7-15)13-16-2-5-20(21(26)10-16)25(28,29)30/h2,5,10-12,15,17H,3-4,6-9,13-14H2,1H3,(H,31,33)
InChIKeyAUMPIEINVCBDOI-UHFFFAOYSA-N
MW563.01 g/mol
LogP5.36
Rot. Bonds8

About 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110940) has the molecular formula C25H27ClF4N2O4S and a molecular weight of 563.01 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110940
Molecular FormulaC25H27ClF4N2O4S
Molecular Weight563.01 g/mol
Exact Mass562.13
IUPAC Name4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C(F)(F)F)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H27ClF4N2O4S/c1-37(34,35)31-24(33)19-11-18(17-3-4-17)23(12-22(19)27)36-14-15-6-8-32(9-7-15)13-16-2-5-20(21(26)10-16)25(28,29)30/h2,5,10-12,15,17H,3-4,6-9,13-14H2,1H3,(H,31,33)
InChIKeyAUMPIEINVCBDOI-UHFFFAOYSA-N
XLogP5.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide with MolForge

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Related Compounds

Gdc-0310
CID 118110531
Nav1.7-IN-6
CID 118120526
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(3R)-1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 91799679
5-cyclopropyl-4-[[1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118110608
4-((1-benzhydrylpiperidin-4-yl)methoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide
CID 72549135
5-cyclopropyl-4-({1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-methanesulfonylbenzamide
CID 118110503
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 118110893
5-cyclopropyl-4-[[1-(3,5-dichlorobenzoyl)piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118110946
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
4-((1-benzylpiperidin-4-yl)methoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide
CID 118120219
4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118120539
4-((1-(2-chloro-5-(trifluoromethyl)benzyl)piperidin-4-yl)methoxy)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide
CID 118120545

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110940) is 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C(F)(F)F)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is AUMPIEINVCBDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF4N2O4S/c1-37(34,35)31-24(33)19-11-18(17-3-4-17)23(12-22(19)27)36-14-15-6-8-32(9-7-15)13-16-2-5-20(21(26)10-16)25(28,29)30/h2,5,10-12,15,17H,3-4,6-9,13-14H2,1H3,(H,31,33).
What are the key properties of 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 563.01 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).