N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide

C19H17F3N2O3S — CID 166073849

IUPACN-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1NC(=O)C1CCC(=S)N1
InChIInChI=1S/C19H17F3N2O3S/c1-26-16-8-6-13(27-12-4-2-11(3-5-12)19(20,21)22)10-15(16)24-18(25)14-7-9-17(28)23-14/h2-6,8,10,14H,7,9H2,1H3,(H,23,28)(H,24,25)
InChIKeyNHLARUIRQRQUFR-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.52
Rot. Bonds5

About N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide

N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide (PubChem CID 166073849) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide
PubChem CID166073849
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC NameN-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide
SMILESCOc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1NC(=O)C1CCC(=S)N1
InChIInChI=1S/C19H17F3N2O3S/c1-26-16-8-6-13(27-12-4-2-11(3-5-12)19(20,21)22)10-15(16)24-18(25)14-7-9-17(28)23-14/h2-6,8,10,14H,7,9H2,1H3,(H,23,28)(H,24,25)
InChIKeyNHLARUIRQRQUFR-UHFFFAOYSA-N
XLogP4.52
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-oxo-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 166073765
N-[5-(3,4-difluorophenoxy)-2-methoxyphenyl]-5-oxopyrrolidine-2-carboxamide
CID 166073714
N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-2-methyl-1,1-dioxothiazetidine-3-carboxamide
CID 166074183
(4S)-3-acetyl-N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 166073463
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 112765279
(2R)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95271416
(2S)-N-[2-fluoro-5-[4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073744
benzyl (2S,4R)-4-hydroxy-2-[[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 166073537
N-(2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535021
N-[5-(3-fluoro-4-methoxyphenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073875
(2S)-N-[2-methoxy-5-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073828
N-[2-hydroxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166074157

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide?
The IUPAC name of N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide (CID 166073849) is N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide is COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1NC(=O)C1CCC(=S)N1.
What is the InChIKey of N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide?
The InChIKey is NHLARUIRQRQUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-26-16-8-6-13(27-12-4-2-11(3-5-12)19(20,21)22)10-15(16)24-18(25)14-7-9-17(28)23-14/h2-6,8,10,14H,7,9H2,1H3,(H,23,28)(H,24,25).
What are the key properties of N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide?
N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[4-(trifluoromethyl)phenoxy]phenyl]-5-sulfanylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 166073849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).