N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide

C23H25F5N2O2S — CID 90727688

IUPACN-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N(C)C1(c2cc(F)ccc2F)CCCN(C)C1
InChIInChI=1S/C23H25F5N2O2S/c1-29-9-5-8-22(13-29,16-12-15(24)6-7-17(16)25)30(2)21(31)20-18(32-3)10-14(23(26,27)28)11-19(20)33-4/h6-7,10-12H,5,8-9,13H2,1-4H3
InChIKeyDHDVDPONDHETPP-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.41
Rot. Bonds5

About N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide

N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 90727688) has the molecular formula C23H25F5N2O2S and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID90727688
Molecular FormulaC23H25F5N2O2S
Molecular Weight488.52 g/mol
Exact Mass488.16
IUPAC NameN-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N(C)C1(c2cc(F)ccc2F)CCCN(C)C1
InChIInChI=1S/C23H25F5N2O2S/c1-29-9-5-8-22(13-29,16-12-15(24)6-7-17(16)25)30(2)21(31)20-18(32-3)10-14(23(26,27)28)11-19(20)33-4/h6-7,10-12H,5,8-9,13H2,1-4H3
InChIKeyDHDVDPONDHETPP-UHFFFAOYSA-N
XLogP5.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 90727688) is N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)N(C)C1(c2cc(F)ccc2F)CCCN(C)C1.
What is the InChIKey of N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is DHDVDPONDHETPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O2S/c1-29-9-5-8-22(13-29,16-12-15(24)6-7-17(16)25)30(2)21(31)20-18(32-3)10-14(23(26,27)28)11-19(20)33-4/h6-7,10-12H,5,8-9,13H2,1-4H3.
What are the key properties of N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 488.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-difluorophenyl)-1-methylpiperidin-3-yl]-2-methoxy-N-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90727688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).