4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide

C23H25ClF2N2OS — CID 118359657

IUPAC4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
SMILESCc1cc(Cl)c(F)c(SC2CCN(Cc3cc(F)c(C(N)=O)cc3C3CC3)CC2)c1
InChIInChI=1S/C23H25ClF2N2OS/c1-13-8-19(24)22(26)21(9-13)30-16-4-6-28(7-5-16)12-15-10-20(25)18(23(27)29)11-17(15)14-2-3-14/h8-11,14,16H,2-7,12H2,1H3,(H2,27,29)
InChIKeyWOONEHAJAGCSLY-UHFFFAOYSA-N
MW450.98 g/mol
LogP5.66
Rot. Bonds6

About 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide

4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide (PubChem CID 118359657) has the molecular formula C23H25ClF2N2OS and a molecular weight of 450.98 g/mol. Its IUPAC name is 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
PubChem CID118359657
Molecular FormulaC23H25ClF2N2OS
Molecular Weight450.98 g/mol
Exact Mass450.13
IUPAC Name4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
SMILESCc1cc(Cl)c(F)c(SC2CCN(Cc3cc(F)c(C(N)=O)cc3C3CC3)CC2)c1
InChIInChI=1S/C23H25ClF2N2OS/c1-13-8-19(24)22(26)21(9-13)30-16-4-6-28(7-5-16)12-15-10-20(25)18(23(27)29)11-17(15)14-2-3-14/h8-11,14,16H,2-7,12H2,1H3,(H2,27,29)
InChIKeyWOONEHAJAGCSLY-UHFFFAOYSA-N
XLogP5.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide with MolForge

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Related Compounds

N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 89879925
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 89879927
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-cyclopropyl-4-(piperazin-1-ylmethyl)-5-(trifluoromethyl)benzamide
CID 89879943
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120698
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120742
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120790
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 118119487
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 118121379
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353549
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118353562
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118353834

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide (CID 118359657) is 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide is Cc1cc(Cl)c(F)c(SC2CCN(Cc3cc(F)c(C(N)=O)cc3C3CC3)CC2)c1.
What is the InChIKey of 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The InChIKey is WOONEHAJAGCSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N2OS/c1-13-8-19(24)22(26)21(9-13)30-16-4-6-28(7-5-16)12-15-10-20(25)18(23(27)29)11-17(15)14-2-3-14/h8-11,14,16H,2-7,12H2,1H3,(H2,27,29).
What are the key properties of 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 450.98 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-2-fluoro-5-methylphenyl)sulfanylpiperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118359657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).