chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline

C27H31ClF3N3O2S — CID 145232126

IUPACchloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline
SMILESCCSc1ccc(CC(=O)Nc2ccc(C(C)(C)C=O)cc2)nc1.CCl.CNc1cc(F)c(F)cc1F
InChIInChI=1S/C19H22N2O2S.C7H6F3N.CH3Cl/c1-4-24-17-10-9-16(20-12-17)11-18(23)21-15-7-5-14(6-8-15)19(2,3)13-22;1-11-7-3-5(9)4(8)2-6(7)10;1-2/h5-10,12-13H,4,11H2,1-3H3,(H,21,23);2-3,11H,1H3;1H3
InChIKeyGIEOTWRKRAPRDP-UHFFFAOYSA-N
MW554.08 g/mol
LogP6.85
Rot. Bonds8

About chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline

chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline (PubChem CID 145232126) has the molecular formula C27H31ClF3N3O2S and a molecular weight of 554.08 g/mol. Its IUPAC name is chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline.

Molecular Properties

Compound Namechloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline
PubChem CID145232126
Molecular FormulaC27H31ClF3N3O2S
Molecular Weight554.08 g/mol
Exact Mass553.18
IUPAC Namechloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline
SMILESCCSc1ccc(CC(=O)Nc2ccc(C(C)(C)C=O)cc2)nc1.CCl.CNc1cc(F)c(F)cc1F
InChIInChI=1S/C19H22N2O2S.C7H6F3N.CH3Cl/c1-4-24-17-10-9-16(20-12-17)11-18(23)21-15-7-5-14(6-8-15)19(2,3)13-22;1-11-7-3-5(9)4(8)2-6(7)10;1-2/h5-10,12-13H,4,11H2,1-3H3,(H,21,23);2-3,11H,1H3;1H3
InChIKeyGIEOTWRKRAPRDP-UHFFFAOYSA-N
XLogP6.85
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.08
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3,5-difluoro-4-(2-methylbut-3-en-2-yl)phenyl]-2-(5-ethylsulfanyl-2-pyridinyl)acetamide;5-fluoro-N-methyl-2-phosphanylaniline
CID 145232280
2-(4-ethylsulfanylphenyl)-N-[3-fluoro-4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide
CID 145232045
2-(5-ethylsulfanyl-2-pyridinyl)acetic acid
CID 145231908
2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]phenyl]acetamide
CID 145231841
N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-2-(5-methyl-2-pyridinyl)acetamide
CID 159847941
5-(methylamino)-N-(2,4,5-trifluorophenyl)pyridine-2-carboxamide
CID 104641160
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321
2-(5-amino-2-pyridinyl)-N-(3,4,5-trifluorophenyl)acetamide
CID 107338694
N-[4-(1,1-difluoro-2-oxoethyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide;(3E)-N-methylhexa-1,3,5-trien-3-amine
CID 145231935
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 43301917
N-(4-methylphenyl)-2-(2,4,5-trifluoroanilino)acetamide
CID 62816420
N-(4-tert-butylphenyl)-2-(1,3-thiazol-4-yl)acetamide
CID 110462979

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline?
The IUPAC name of chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline (CID 145232126) is chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline.
What is the SMILES notation for chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline?
The canonical SMILES for chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline is CCSc1ccc(CC(=O)Nc2ccc(C(C)(C)C=O)cc2)nc1.CCl.CNc1cc(F)c(F)cc1F.
What is the InChIKey of chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline?
The InChIKey is GIEOTWRKRAPRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.C7H6F3N.CH3Cl/c1-4-24-17-10-9-16(20-12-17)11-18(23)21-15-7-5-14(6-8-15)19(2,3)13-22;1-11-7-3-5(9)4(8)2-6(7)10;1-2/h5-10,12-13H,4,11H2,1-3H3,(H,21,23);2-3,11H,1H3;1H3.
What are the key properties of chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline?
chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline has a molecular weight of 554.08 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-(2-methyl-1-oxopropan-2-yl)phenyl]acetamide;2,4,5-trifluoro-N-methylaniline is sourced from PubChem (CID 145232126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).