N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide

C19H14F6N2O4S — CID 162582286

IUPACN-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide
SMILESCNC(=O)S(=O)c1ccc(OC(F)(F)F)c(C(=O)N2Cc3ccc(C(F)(F)F)cc3C2)c1
InChIInChI=1S/C19H14F6N2O4S/c1-26-17(29)32(30)13-4-5-15(31-19(23,24)25)14(7-13)16(28)27-8-10-2-3-12(18(20,21)22)6-11(10)9-27/h2-7H,8-9H2,1H3,(H,26,29)
InChIKeyHQWCCMVUNIFUOX-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.21
Rot. Bonds3

About N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide

N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide (PubChem CID 162582286) has the molecular formula C19H14F6N2O4S and a molecular weight of 480.39 g/mol. Its IUPAC name is N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide.

Molecular Properties

Compound NameN-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide
PubChem CID162582286
Molecular FormulaC19H14F6N2O4S
Molecular Weight480.39 g/mol
Exact Mass480.06
IUPAC NameN-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide
SMILESCNC(=O)S(=O)c1ccc(OC(F)(F)F)c(C(=O)N2Cc3ccc(C(F)(F)F)cc3C2)c1
InChIInChI=1S/C19H14F6N2O4S/c1-26-17(29)32(30)13-4-5-15(31-19(23,24)25)14(7-13)16(28)27-8-10-2-3-12(18(20,21)22)6-11(10)9-27/h2-7H,8-9H2,1H3,(H,26,29)
InChIKeyHQWCCMVUNIFUOX-UHFFFAOYSA-N
XLogP4.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide?
The IUPAC name of N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide (CID 162582286) is N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide.
What is the SMILES notation for N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide?
The canonical SMILES for N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide is CNC(=O)S(=O)c1ccc(OC(F)(F)F)c(C(=O)N2Cc3ccc(C(F)(F)F)cc3C2)c1.
What is the InChIKey of N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide?
The InChIKey is HQWCCMVUNIFUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O4S/c1-26-17(29)32(30)13-4-5-15(31-19(23,24)25)14(7-13)16(28)27-8-10-2-3-12(18(20,21)22)6-11(10)9-27/h2-7H,8-9H2,1H3,(H,26,29).
What are the key properties of N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide?
N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide has a molecular weight of 480.39 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(trifluoromethoxy)-3-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]phenyl]sulfinylformamide is sourced from PubChem (CID 162582286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).