(Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione

C22H21ClF3NO2 — CID 20571449

IUPAC(Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione
SMILESCCC(C)N/C=C(\C(=O)CC(=O)c1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClF3NO2/c1-3-14(2)27-13-19(15-6-5-9-18(23)11-15)21(29)12-20(28)16-7-4-8-17(10-16)22(24,25)26/h4-11,13-14,27H,3,12H2,1-2H3/b19-13-
InChIKeyUHLTZCXSFAVGLF-UYRXBGFRSA-N
MW423.86 g/mol
LogP5.93
Rot. Bonds8

About (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione

(Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione (PubChem CID 20571449) has the molecular formula C22H21ClF3NO2 and a molecular weight of 423.86 g/mol. Its IUPAC name is (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione
PubChem CID20571449
Molecular FormulaC22H21ClF3NO2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC Name(Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione
SMILESCCC(C)N/C=C(\C(=O)CC(=O)c1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClF3NO2/c1-3-14(2)27-13-19(15-6-5-9-18(23)11-15)21(29)12-20(28)16-7-4-8-17(10-16)22(24,25)26/h4-11,13-14,27H,3,12H2,1-2H3/b19-13-
InChIKeyUHLTZCXSFAVGLF-UYRXBGFRSA-N
XLogP5.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.86
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione with MolForge

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Related Compounds

1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
(E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione
CID 70575046
(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826165
2-(2,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
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N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 51566572
3-(3-chlorophenyl)-1-(4-chlorophenyl)-4-(methylamino)but-3-en-2-one
CID 154338882
2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid
CID 61024539
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
CID 118069401
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione?
The IUPAC name of (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione (CID 20571449) is (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione.
What is the SMILES notation for (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione?
The canonical SMILES for (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione is CCC(C)N/C=C(\C(=O)CC(=O)c1cccc(C(F)(F)F)c1)c1cccc(Cl)c1.
What is the InChIKey of (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione?
The InChIKey is UHLTZCXSFAVGLF-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H21ClF3NO2/c1-3-14(2)27-13-19(15-6-5-9-18(23)11-15)21(29)12-20(28)16-7-4-8-17(10-16)22(24,25)26/h4-11,13-14,27H,3,12H2,1-2H3/b19-13-.
What are the key properties of (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione?
(Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione has a molecular weight of 423.86 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(butan-2-ylamino)-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione is sourced from PubChem (CID 20571449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).