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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Related Compounds

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 11540267
5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione
CID 156823113
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
[2-(2-fluorophenyl)-5-methylsulfonylphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 143270870
2-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]acetic acid
CID 170999461
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 164894079
(5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
CID 143263010
[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
CID 174557399
1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 146286972
2,2-difluoro-N-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]propanamide
CID 169302931
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11691988

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).