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

C18H14ClF3N2O4S — CID 100782164

IUPAC(1R,5R)-3-(4-chlorophenyl)-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(c1ccc(Cl)cc1)S2(=O)=O
InChIInChI=1S/C18H14ClF3N2O4S/c19-12-1-5-14(6-2-12)24-10-11-9-17(11,29(24,26)27)16(25)23-13-3-7-15(8-4-13)28-18(20,21)22/h1-8,11H,9-10H2,(H,23,25)/t11-,17-/m1/s1
InChIKeyDLIKUADNMYGPOW-PIGZYNQJSA-N
MW446.83 g/mol
LogP3.79
Rot. Bonds4

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

(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 100782164) has the molecular formula C18H14ClF3N2O4S and a molecular weight of 446.83 g/mol. Its IUPAC name is (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID100782164
Molecular FormulaC18H14ClF3N2O4S
Molecular Weight446.83 g/mol
Exact Mass446.03
IUPAC Name(1R,5R)-3-(4-chlorophenyl)-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(c1ccc(Cl)cc1)S2(=O)=O
InChIInChI=1S/C18H14ClF3N2O4S/c19-12-1-5-14(6-2-12)24-10-11-9-17(11,29(24,26)27)16(25)23-13-3-7-15(8-4-13)28-18(20,21)22/h1-8,11H,9-10H2,(H,23,25)/t11-,17-/m1/s1
InChIKeyDLIKUADNMYGPOW-PIGZYNQJSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

(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
(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
ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
CID 100782148
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063165
(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-N-(4-propan-2-yloxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064059
(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064098
3-methyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 133230289
(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782003
(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063514
(5R)-2-(4-methoxyphenyl)-5-methyl-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,2-thiazolidine-5-carboxamide
CID 125064057

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 100782164) is (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,5R)-3-(4-chlorophenyl)-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(c1ccc(Cl)cc1)S2(=O)=O.
What is the InChIKey of (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is DLIKUADNMYGPOW-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4S/c19-12-1-5-14(6-2-12)24-10-11-9-17(11,29(24,26)27)16(25)23-13-3-7-15(8-4-13)28-18(20,21)22/h1-8,11H,9-10H2,(H,23,25)/t11-,17-/m1/s1.
What are the key properties of (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 446.83 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 100782164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).