N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide

C20H29F3N2OS — CID 23723488

IUPACN-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide
SMILESCSCCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H29F3N2OS/c1-24(19(26)9-12-27-2)14-17-6-4-10-25(15-17)11-8-16-5-3-7-18(13-16)20(21,22)23/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3
InChIKeyBXYXMWFVUDYNSN-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.17
Rot. Bonds8

About N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide

N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide (PubChem CID 23723488) has the molecular formula C20H29F3N2OS and a molecular weight of 402.53 g/mol. Its IUPAC name is N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide
PubChem CID23723488
Molecular FormulaC20H29F3N2OS
Molecular Weight402.53 g/mol
Exact Mass402.20
IUPAC NameN-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide
SMILESCSCCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H29F3N2OS/c1-24(19(26)9-12-27-2)14-17-6-4-10-25(15-17)11-8-16-5-3-7-18(13-16)20(21,22)23/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3
InChIKeyBXYXMWFVUDYNSN-UHFFFAOYSA-N
XLogP4.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide?
The IUPAC name of N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide (CID 23723488) is N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide.
What is the SMILES notation for N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide?
The canonical SMILES for N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide is CSCCC(=O)N(C)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide?
The InChIKey is BXYXMWFVUDYNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2OS/c1-24(19(26)9-12-27-2)14-17-6-4-10-25(15-17)11-8-16-5-3-7-18(13-16)20(21,22)23/h3,5,7,13,17H,4,6,8-12,14-15H2,1-2H3.
What are the key properties of N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide?
N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide has a molecular weight of 402.53 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 23723488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).