ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate

C19H17ClF4N2O3 — CID 42555442

IUPACethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)[C@](NC(=O)c1cccc(C)c1)(Nc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H17ClF4N2O3/c1-3-29-17(28)18(19(22,23)24,25-13-7-8-15(21)14(20)10-13)26-16(27)12-6-4-5-11(2)9-12/h4-10,25H,3H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyKBHCRQNZQKVUJZ-GOSISDBHSA-N
MW432.80 g/mol
LogP4.45
Rot. Bonds6

About ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate

ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate (PubChem CID 42555442) has the molecular formula C19H17ClF4N2O3 and a molecular weight of 432.80 g/mol. Its IUPAC name is ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
PubChem CID42555442
Molecular FormulaC19H17ClF4N2O3
Molecular Weight432.80 g/mol
Exact Mass432.09
IUPAC Nameethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)[C@](NC(=O)c1cccc(C)c1)(Nc1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H17ClF4N2O3/c1-3-29-17(28)18(19(22,23)24,25-13-7-8-15(21)14(20)10-13)26-16(27)12-6-4-5-11(2)9-12/h4-10,25H,3H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyKBHCRQNZQKVUJZ-GOSISDBHSA-N
XLogP4.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.80
LogP ≤ 54.45
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-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
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 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
CID 4103973
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
ethyl (2R)-2-[4-[[(2S)-2-[(2,4-dichlorobenzoyl)amino]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 98307516
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate?
The IUPAC name of ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate (CID 42555442) is ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate is CCOC(=O)[C@](NC(=O)c1cccc(C)c1)(Nc1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate?
The InChIKey is KBHCRQNZQKVUJZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17ClF4N2O3/c1-3-29-17(28)18(19(22,23)24,25-13-7-8-15(21)14(20)10-13)26-16(27)12-6-4-5-11(2)9-12/h4-10,25H,3H2,1-2H3,(H,26,27)/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate?
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate has a molecular weight of 432.80 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 42555442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).