N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide

C14H16F3NO2S2 — CID 146080090

IUPACN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC1(O)CSCCSC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO2S2/c15-14(16,17)11-4-2-1-3-10(11)12(19)18-7-13(20)8-21-5-6-22-9-13/h1-4,20H,5-9H2,(H,18,19)
InChIKeyCPKCMJXPPBXVMV-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.65
Rot. Bonds3

About N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide

N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide (PubChem CID 146080090) has the molecular formula C14H16F3NO2S2 and a molecular weight of 351.42 g/mol. Its IUPAC name is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide
PubChem CID146080090
Molecular FormulaC14H16F3NO2S2
Molecular Weight351.42 g/mol
Exact Mass351.06
IUPAC NameN-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCC1(O)CSCCSC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO2S2/c15-14(16,17)11-4-2-1-3-10(11)12(19)18-7-13(20)8-21-5-6-22-9-13/h1-4,20H,5-9H2,(H,18,19)
InChIKeyCPKCMJXPPBXVMV-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111601490
2-fluoro-N-[(1-hydroxycyclobutyl)methyl]-3-(trifluoromethyl)benzamide
CID 111859437
N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-2-(trifluoromethyl)benzamide
CID 75456837
N-[[(3R)-thiolan-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 129479833
5-chloro-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]thiophene-2-carboxamide
CID 146080055
N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 118788413
N-(2-oxopropyl)-2-(trifluoromethyl)benzamide
CID 64997392
N-(3-amino-3-sulfanylidenepropyl)-2-(trifluoromethyl)benzamide
CID 62665548
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
4-bromo-N-[(1-hydroxycyclopentyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925298
2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide
CID 146074781
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide (CID 146080090) is N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide is O=C(NCC1(O)CSCCSC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is CPKCMJXPPBXVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S2/c15-14(16,17)11-4-2-1-3-10(11)12(19)18-7-13(20)8-21-5-6-22-9-13/h1-4,20H,5-9H2,(H,18,19).
What are the key properties of N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide?
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 351.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146080090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).