ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate

C18H18F3N3O3 — CID 42583589

IUPACethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate
SMILESCCOC(=O)[C@@](NC(=O)Nc1cccc(C)n1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-3-27-15(25)17(18(19,20)21,13-9-5-4-6-10-13)24-16(26)23-14-11-7-8-12(2)22-14/h4-11H,3H2,1-2H3,(H2,22,23,24,26)/t17-/m0/s1
InChIKeyDHFZGHPGLHHCHG-KRWDZBQOSA-N
MW381.35 g/mol
LogP3.53
Rot. Bonds5

About ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate

ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate (PubChem CID 42583589) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate
PubChem CID42583589
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate
SMILESCCOC(=O)[C@@](NC(=O)Nc1cccc(C)n1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-3-27-15(25)17(18(19,20)21,13-9-5-4-6-10-13)24-16(26)23-14-11-7-8-12(2)22-14/h4-11H,3H2,1-2H3,(H2,22,23,24,26)/t17-/m0/s1
InChIKeyDHFZGHPGLHHCHG-KRWDZBQOSA-N
XLogP3.53
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate with MolForge

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Related Compounds

Ethyl 2-cyclohexyl-3-[(6-methylpyridin-2-yl)amino]-3-oxopropanoate
CID 3144503
Methyl (4-{[(6-methylpyridin-2-yl)carbamothioyl]amino}phenyl)acetate
CID 1970670
Ethyl 2-benzamido-3,3,3-trifluoro-2-[(6-methyl-2-pyridyl)amino]propionate
CID 570321
Methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(6-methylpyridin-2-yl)amino]propanoate
CID 3493368
Methyl 2-(benzoylamino)-2-[(4,6-dimethylpyridin-2-yl)amino]-3,3,3-trifluoropropanoate
CID 3559132
ethyl 2-oxo-2-[[6-[(E)-2-phenylethenyl]-2-pyridinyl]amino]acetate
CID 44458895
Methyl 2-[2-(2,6-difluorophenyl)propanoyl-(6-methyl-2-pyridinyl)amino]acetate
CID 75436498
Methyl 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]propanoate
CID 630672
Acetic acid (6-methyl-pyridin-2-ylcarbamoyl)-phenyl-methyl ester
CID 2930867
(R)-ethyl 3,3,3-trifluoro-2-(3-methylbenzamido)-2-((6-methylpyridin-2-yl)amino)propanoate
CID 2729396
Methyl 2-[(4,6-dimethylpyridin-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 3355260
Methyl 3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)amino]-2-[(phenylacetyl)amino]propanoate
CID 4151922

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate (CID 42583589) is ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate is CCOC(=O)[C@@](NC(=O)Nc1cccc(C)n1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate?
The InChIKey is DHFZGHPGLHHCHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-3-27-15(25)17(18(19,20)21,13-9-5-4-6-10-13)24-16(26)23-14-11-7-8-12(2)22-14/h4-11H,3H2,1-2H3,(H2,22,23,24,26)/t17-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate?
ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate has a molecular weight of 381.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-[(6-methyl-2-pyridinyl)carbamoylamino]-2-phenylpropanoate is sourced from PubChem (CID 42583589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).