N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide

C13H11F6NOS2 — CID 86975714

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CSCCS1
InChIInChI=1S/C13H11F6NOS2/c14-12(15,16)7-3-8(13(17,18)19)5-9(4-7)20-11(21)10-6-22-1-2-23-10/h3-5,10H,1-2,6H2,(H,20,21)
InChIKeyVGOKLTUITCYVJJ-UHFFFAOYSA-N
MW375.36 g/mol
LogP4.51
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide (PubChem CID 86975714) has the molecular formula C13H11F6NOS2 and a molecular weight of 375.36 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide
PubChem CID86975714
Molecular FormulaC13H11F6NOS2
Molecular Weight375.36 g/mol
Exact Mass375.02
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CSCCS1
InChIInChI=1S/C13H11F6NOS2/c14-12(15,16)7-3-8(13(17,18)19)5-9(4-7)20-11(21)10-6-22-1-2-23-10/h3-5,10H,1-2,6H2,(H,20,21)
InChIKeyVGOKLTUITCYVJJ-UHFFFAOYSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 5092512
N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide
CID 11603558
1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90511911
N-[3,5-bis(trifluoromethyl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603263
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopropanecarbonylamino)benzamide
CID 29204823
N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide
CID 155946084
4-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 116699700
(3R,6S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 98423363
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4284700
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-bromophenyl)-1,3-thiazolidine-3-carboxamide
CID 122328975
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-2-cyclopropylethenyl]urea
CID 108915907
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
CID 90939077

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide (CID 86975714) is N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CSCCS1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide?
The InChIKey is VGOKLTUITCYVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NOS2/c14-12(15,16)7-3-8(13(17,18)19)5-9(4-7)20-11(21)10-6-22-1-2-23-10/h3-5,10H,1-2,6H2,(H,20,21).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide has a molecular weight of 375.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 86975714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).