2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide

C18H19ClF3N3O2 — CID 55617715

IUPAC2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)NCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H19ClF3N3O2/c1-11-9-14(19)4-5-15(11)27-12(2)17(26)24-8-7-23-16-6-3-13(10-25-16)18(20,21)22/h3-6,9-10,12H,7-8H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJZBMYUHJWGQPMZ-UHFFFAOYSA-N
MW401.82 g/mol
LogP4.06
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide

2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide (PubChem CID 55617715) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide
PubChem CID55617715
Molecular FormulaC18H19ClF3N3O2
Molecular Weight401.82 g/mol
Exact Mass401.11
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)NCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H19ClF3N3O2/c1-11-9-14(19)4-5-15(11)27-12(2)17(26)24-8-7-23-16-6-3-13(10-25-16)18(20,21)22/h3-6,9-10,12H,7-8H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyJZBMYUHJWGQPMZ-UHFFFAOYSA-N
XLogP4.06
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3277013
(2R)-2-(4-chloro-2-methylphenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8709012
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
5-ethyl-4-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]thiophene-2-carboxamide
CID 55617719
2-(4-chloro-2-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4198833
2-(2-chlorophenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 46423192
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(2S)-2-phenylpropyl]propanamide
CID 8708990
(2S)-2-(4-chloro-2-methylphenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 898910
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]propanoate
CID 47494461
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 1019961
(2R)-2-(4-chloro-2-methylphenoxy)-N-[[6-(diethylamino)-3-pyridinyl]methyl]propanamide
CID 51725187

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide (CID 55617715) is 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide is Cc1cc(Cl)ccc1OC(C)C(=O)NCCNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide?
The InChIKey is JZBMYUHJWGQPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2/c1-11-9-14(19)4-5-15(11)27-12(2)17(26)24-8-7-23-16-6-3-13(10-25-16)18(20,21)22/h3-6,9-10,12H,7-8H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide?
2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide has a molecular weight of 401.82 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide is sourced from PubChem (CID 55617715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).