methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate

C18H18F3N3O3 — CID 629469

IUPACmethyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C)cc1)(Nc1ccc(C)cn1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-11-4-7-13(8-5-11)15(25)24-17(16(26)27-3,18(19,20)21)23-14-9-6-12(2)10-22-14/h4-10H,1-3H3,(H,22,23)(H,24,25)
InChIKeyROSLCISOGSLYBC-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.97
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate

methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate (PubChem CID 629469) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
PubChem CID629469
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Namemethyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C)cc1)(Nc1ccc(C)cn1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-11-4-7-13(8-5-11)15(25)24-17(16(26)27-3,18(19,20)21)23-14-9-6-12(2)10-22-14/h4-10H,1-3H3,(H,22,23)(H,24,25)
InChIKeyROSLCISOGSLYBC-UHFFFAOYSA-N
XLogP2.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 4671461
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate
CID 7300840
N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
CID 4133912
4-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]benzamide
CID 60965045
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 5146392
methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
CID 171981839
ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 7125083
methyl 3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)carbamoylamino]-2-phenoxypropanoate
CID 3732069

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate (CID 629469) is methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate is COC(=O)C(NC(=O)c1ccc(C)cc1)(Nc1ccc(C)cn1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is ROSLCISOGSLYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-11-4-7-13(8-5-11)15(25)24-17(16(26)27-3,18(19,20)21)23-14-9-6-12(2)10-22-14/h4-10H,1-3H3,(H,22,23)(H,24,25).
What are the key properties of methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate?
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 381.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 629469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).