ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate

C21H20F3N3O2 — CID 11582161

IUPACethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/Nc1ccc(C(F)(F)F)cc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H20F3N3O2/c1-3-29-20(28)18(13-25)19(26-14(2)15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)21(22,23)24/h4-12,14,26-27H,3H2,1-2H3/b19-18+/t14-/m1/s1
InChIKeyKAHJBIATAPTMAA-IWHJNQCMSA-N
MW403.40 g/mol
LogP4.77
Rot. Bonds7

About ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate

ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 11582161) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID11582161
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Nameethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/Nc1ccc(C(F)(F)F)cc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H20F3N3O2/c1-3-29-20(28)18(13-25)19(26-14(2)15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)21(22,23)24/h4-12,14,26-27H,3H2,1-2H3/b19-18+/t14-/m1/s1
InChIKeyKAHJBIATAPTMAA-IWHJNQCMSA-N
XLogP4.77
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11553167
ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
CID 11524463
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
ethyl 2-cyano-4,4,4-trifluoro-3-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 140766671
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid
CID 174448819
3-(1-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109020331
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate
CID 54698131
3-amino-2-methyl-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119706895
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate (CID 11582161) is ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C(/Nc1ccc(C(F)(F)F)cc1)N[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is KAHJBIATAPTMAA-IWHJNQCMSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-3-29-20(28)18(13-25)19(26-14(2)15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)21(22,23)24/h4-12,14,26-27H,3H2,1-2H3/b19-18+/t14-/m1/s1.
What are the key properties of ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 403.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 11582161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).