(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide

C30H31F3N4O2 — CID 158748680

IUPAC(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCN1CCN(c2ccc(CC(=O)c3ccc(C)c(NC(=O)/C=C/c4cccnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O2/c1-3-36-13-15-37(16-14-36)27-10-7-23(17-25(27)30(31,32)33)18-28(38)24-9-6-21(2)26(19-24)35-29(39)11-8-22-5-4-12-34-20-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H,35,39)/b11-8+
InChIKeyINEQTOGDAMWZBY-DHZHZOJOSA-N
MW536.60 g/mol
LogP5.63
Rot. Bonds8

About (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 158748680) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID158748680
Molecular FormulaC30H31F3N4O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Name(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCN1CCN(c2ccc(CC(=O)c3ccc(C)c(NC(=O)/C=C/c4cccnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H31F3N4O2/c1-3-36-13-15-37(16-14-36)27-10-7-23(17-25(27)30(31,32)33)18-28(38)24-9-6-21(2)26(19-24)35-29(39)11-8-22-5-4-12-34-20-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H,35,39)/b11-8+
InChIKeyINEQTOGDAMWZBY-DHZHZOJOSA-N
XLogP5.63
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 158748680) is (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide is CCN1CCN(c2ccc(CC(=O)c3ccc(C)c(NC(=O)/C=C/c4cccnc4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is INEQTOGDAMWZBY-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-3-36-13-15-37(16-14-36)27-10-7-23(17-25(27)30(31,32)33)18-28(38)24-9-6-21(2)26(19-24)35-29(39)11-8-22-5-4-12-34-20-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H,35,39)/b11-8+.
What are the key properties of (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 536.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 158748680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).