(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide

C29H31Cl2F4N3O2 — CID 44534197

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cc(C(F)(F)F)ccc1F)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H31Cl2F4N3O2/c1-37(28(40)12-7-21-18-22(29(33,34)35)8-10-26(21)32)23-13-16-38(19-23)15-4-2-3-14-36-27(39)11-6-20-5-9-24(30)25(31)17-20/h5-12,17-18,23H,2-4,13-16,19H2,1H3,(H,36,39)/b11-6+,12-7+
InChIKeyVETFHEGTSRZEPN-GNXRPPCSSA-N
MW600.48 g/mol
LogP6.70
Rot. Bonds11

About (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44534197) has the molecular formula C29H31Cl2F4N3O2 and a molecular weight of 600.48 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
PubChem CID44534197
Molecular FormulaC29H31Cl2F4N3O2
Molecular Weight600.48 g/mol
Exact Mass599.17
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cc(C(F)(F)F)ccc1F)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H31Cl2F4N3O2/c1-37(28(40)12-7-21-18-22(29(33,34)35)8-10-26(21)32)23-13-16-38(19-23)15-4-2-3-14-36-27(39)11-6-20-5-9-24(30)25(31)17-20/h5-12,17-18,23H,2-4,13-16,19H2,1H3,(H,36,39)/b11-6+,12-7+
InChIKeyVETFHEGTSRZEPN-GNXRPPCSSA-N
XLogP6.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.48
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide (CID 44534197) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide is CN(C(=O)/C=C/c1cc(C(F)(F)F)ccc1F)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is VETFHEGTSRZEPN-GNXRPPCSSA-N. The full InChI is InChI=1S/C29H31Cl2F4N3O2/c1-37(28(40)12-7-21-18-22(29(33,34)35)8-10-26(21)32)23-13-16-38(19-23)15-4-2-3-14-36-27(39)11-6-20-5-9-24(30)25(31)17-20/h5-12,17-18,23H,2-4,13-16,19H2,1H3,(H,36,39)/b11-6+,12-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 600.48 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(E)-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44534197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).