methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate

C19H19F3N2O4S — CID 55962327

IUPACmethyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4S/c1-12(18(26)27-2)29-15-6-4-3-5-14(15)17(25)24-10-13-7-8-23-16(9-13)28-11-19(20,21)22/h3-9,12H,10-11H2,1-2H3,(H,24,25)
InChIKeyOCWUHVUGPMOCRV-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.61
Rot. Bonds8

About methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55962327) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate
PubChem CID55962327
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Namemethyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4S/c1-12(18(26)27-2)29-15-6-4-3-5-14(15)17(25)24-10-13-7-8-23-16(9-13)28-11-19(20,21)22/h3-9,12H,10-11H2,1-2H3,(H,24,25)
InChIKeyOCWUHVUGPMOCRV-UHFFFAOYSA-N
XLogP3.61
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate with MolForge

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Related Compounds

methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 51121031
5-amino-2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]benzamide;dihydrochloride
CID 120641796
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
1-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]indole-2-carboxamide
CID 55911461
2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 55613755
methyl 2-[2-[2-[4-(trifluoromethyl)phenoxy]ethylcarbamoyl]phenyl]sulfanylpropanoate
CID 55882246
1-(tert-butylsulfanylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 155043342
2-(difluoromethylsulfanyl)-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 18167359
2-(2-amino-2-oxoethyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 31352349
2-(5-fluoro-2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]acetamide
CID 171787141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate (CID 55962327) is methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NCc1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is OCWUHVUGPMOCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-12(18(26)27-2)29-15-6-4-3-5-14(15)17(25)24-10-13-7-8-23-16(9-13)28-11-19(20,21)22/h3-9,12H,10-11H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 428.43 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylcarbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55962327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).