N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide

C18H18ClF3N2O2S — CID 16579332

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(OC(C)C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C18H18ClF3N2O2S/c1-11-4-3-5-14(8-11)26-12(2)16(25)23-6-7-27-17-15(19)9-13(10-24-17)18(20,21)22/h3-5,8-10,12H,6-7H2,1-2H3,(H,23,25)
InChIKeyKNUROLYWSJVJJD-UHFFFAOYSA-N
MW418.87 g/mol
LogP4.74
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide (PubChem CID 16579332) has the molecular formula C18H18ClF3N2O2S and a molecular weight of 418.87 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide
PubChem CID16579332
Molecular FormulaC18H18ClF3N2O2S
Molecular Weight418.87 g/mol
Exact Mass418.07
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(OC(C)C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C18H18ClF3N2O2S/c1-11-4-3-5-14(8-11)26-12(2)16(25)23-6-7-27-17-15(19)9-13(10-24-17)18(20,21)22/h3-5,8-10,12H,6-7H2,1-2H3,(H,23,25)
InChIKeyKNUROLYWSJVJJD-UHFFFAOYSA-N
XLogP4.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)propanamide
CID 8012046
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4851947
2,5-dichloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]thiophene-3-carboxamide
CID 24516606
2-chloro-N-[2-[2-(3-methylphenoxy)propanoylamino]ethyl]benzamide
CID 55659323
N-[(2-chlorophenyl)methyl]-2-(3-methylphenoxy)propanamide
CID 6915501
N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
CID 62578481
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide
CID 24603721
2-(4-chloro-3-methylphenoxy)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 171985825
N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 12850187
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
CID 14030479
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 24611053
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-(3-methylphenoxy)propanamide
CID 37363339

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide (CID 16579332) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide is Cc1cccc(OC(C)C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide?
The InChIKey is KNUROLYWSJVJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2S/c1-11-4-3-5-14(8-11)26-12(2)16(25)23-6-7-27-17-15(19)9-13(10-24-17)18(20,21)22/h3-5,8-10,12H,6-7H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide has a molecular weight of 418.87 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide is sourced from PubChem (CID 16579332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).