(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

C19H17F3N2O4S — CID 125063165

IUPAC(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)28-16-8-6-15(7-9-16)23-17(25)18-10-14(18)12-24(29(18,26)27)11-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,23,25)/t14-,18-/m0/s1
InChIKeyIHXPTTNXLKBUSB-KSSFIOAISA-N
MW426.42 g/mol
LogP3.13
Rot. Bonds5

About (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 125063165) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID125063165
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)28-16-8-6-15(7-9-16)23-17(25)18-10-14(18)12-24(29(18,26)27)11-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,23,25)/t14-,18-/m0/s1
InChIKeyIHXPTTNXLKBUSB-KSSFIOAISA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063176
(1R,5S)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783304
(1R,5R)-3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063227
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 133230289
(1R,5R)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783392
(1-benzylpyrrolidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 53235333
(1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063072
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782142
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 125063165) is (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)[C@]12C[C@H]1CN(Cc1ccccc1)S2(=O)=O.
What is the InChIKey of (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is IHXPTTNXLKBUSB-KSSFIOAISA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c20-19(21,22)28-16-8-6-15(7-9-16)23-17(25)18-10-14(18)12-24(29(18,26)27)11-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,23,25)/t14-,18-/m0/s1.
What are the key properties of (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 125063165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).