ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate

C18H17ClF3N3O3 — CID 7035140

IUPACethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(C)cn1)C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O3/c1-3-28-16(27)17(18(20,21)22,24-14-9-8-11(2)10-23-14)25-15(26)12-6-4-5-7-13(12)19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyLBZPGLYOYFYHTG-QGZVFWFLSA-N
MW415.80 g/mol
LogP3.71
Rot. Bonds6

About ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate

ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate (PubChem CID 7035140) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
PubChem CID7035140
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Nameethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(C)cn1)C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O3/c1-3-28-16(27)17(18(20,21)22,24-14-9-8-11(2)10-23-14)25-15(26)12-6-4-5-7-13(12)19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyLBZPGLYOYFYHTG-QGZVFWFLSA-N
XLogP3.71
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
CID 7035133
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 4671461
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 7035112

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate (CID 7035140) is ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate is CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(C)cn1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is LBZPGLYOYFYHTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c1-3-28-16(27)17(18(20,21)22,24-14-9-8-11(2)10-23-14)25-15(26)12-6-4-5-7-13(12)19/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate?
ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 415.80 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 7035140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).