ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

C19H18ClF3N2O3 — CID 7037481

IUPACethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@](NCc1ccccc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-7-4-3-5-8-13)25-16(26)14-9-6-10-15(20)11-14/h3-11,24H,2,12H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyCQHAOTPSTWGYMZ-GOSISDBHSA-N
MW414.81 g/mol
LogP3.68
Rot. Bonds7

About ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 7037481) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
PubChem CID7037481
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Nameethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@](NCc1ccccc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-7-4-3-5-8-13)25-16(26)14-9-6-10-15(20)11-14/h3-11,24H,2,12H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyCQHAOTPSTWGYMZ-GOSISDBHSA-N
XLogP3.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 573157
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 2802322
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide
CID 571679
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate (CID 7037481) is ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate is CCOC(=O)[C@@](NCc1ccccc1)(NC(=O)c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is CQHAOTPSTWGYMZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c1-2-28-17(27)18(19(21,22)23,24-12-13-7-4-3-5-8-13)25-16(26)14-9-6-10-15(20)11-14/h3-11,24H,2,12H2,1H3,(H,25,26)/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 414.81 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 7037481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).