N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

C14H17Cl2F3N2O2S — CID 68654177

IUPACN-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCC1(c2ccc(Cl)c(Cl)c2)CCCNC1)C(F)(F)F
InChIInChI=1S/C14H17Cl2F3N2O2S/c15-11-3-2-10(8-12(11)16)13(4-1-6-20-9-13)5-7-21-24(22,23)14(17,18)19/h2-3,8,20-21H,1,4-7,9H2
InChIKeyQHBHDMMZWNYWBU-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.44
Rot. Bonds5

About N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 68654177) has the molecular formula C14H17Cl2F3N2O2S and a molecular weight of 405.27 g/mol. Its IUPAC name is N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID68654177
Molecular FormulaC14H17Cl2F3N2O2S
Molecular Weight405.27 g/mol
Exact Mass404.03
IUPAC NameN-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCC1(c2ccc(Cl)c(Cl)c2)CCCNC1)C(F)(F)F
InChIInChI=1S/C14H17Cl2F3N2O2S/c15-11-3-2-10(8-12(11)16)13(4-1-6-20-9-13)5-7-21-24(22,23)14(17,18)19/h2-3,8,20-21H,1,4-7,9H2
InChIKeyQHBHDMMZWNYWBU-UHFFFAOYSA-N
XLogP3.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 68654177) is N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCC1(c2ccc(Cl)c(Cl)c2)CCCNC1)C(F)(F)F.
What is the InChIKey of N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is QHBHDMMZWNYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2F3N2O2S/c15-11-3-2-10(8-12(11)16)13(4-1-6-20-9-13)5-7-21-24(22,23)14(17,18)19/h2-3,8,20-21H,1,4-7,9H2.
What are the key properties of N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 405.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 68654177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).