methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate

C16H13ClF3N3O3 — CID 3337235

IUPACmethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3/c1-26-14(25)15(16(18,19)20,22-12-7-2-3-8-21-12)23-13(24)10-5-4-6-11(17)9-10/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyCSAJBMQQUNGNHV-UHFFFAOYSA-N
MW387.75 g/mol
LogP3.01
Rot. Bonds5

About methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate

methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate (PubChem CID 3337235) has the molecular formula C16H13ClF3N3O3 and a molecular weight of 387.75 g/mol. Its IUPAC name is methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
PubChem CID3337235
Molecular FormulaC16H13ClF3N3O3
Molecular Weight387.75 g/mol
Exact Mass387.06
IUPAC Namemethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3/c1-26-14(25)15(16(18,19)20,22-12-7-2-3-8-21-12)23-13(24)10-5-4-6-11(17)9-10/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyCSAJBMQQUNGNHV-UHFFFAOYSA-N
XLogP3.01
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 53.01
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

methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 5146392
methyl 3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyridin-2-ylamino)propanoate
CID 3580849
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 4671461
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
methyl 2-(3-chlorophenyl)-2-fluoro-2-phenylacetate
CID 165389116
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
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-(furan-2-carbonylamino)-2-[(6-methyl-2-pyridinyl)amino]propanoate
CID 3708601
3-chloro-N-(4-chloro-2-pyridinyl)benzamide
CID 3011465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The IUPAC name of methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate (CID 3337235) is methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The canonical SMILES for methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate is COC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1ccccn1)C(F)(F)F.
What is the InChIKey of methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
The InChIKey is CSAJBMQQUNGNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3/c1-26-14(25)15(16(18,19)20,22-12-7-2-3-8-21-12)23-13(24)10-5-4-6-11(17)9-10/h2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate?
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate has a molecular weight of 387.75 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate is sourced from PubChem (CID 3337235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).