4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

C29H35F3N4O3 — CID 134147438

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCC(Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)CC1
InChIInChI=1S/C29H35F3N4O3/c1-4-27(37)36-11-9-24(10-12-36)39-26-18-23(8-5-20(26)2)33-28(38)21-6-7-22(25(17-21)29(30,31)32)19-35-15-13-34(3)14-16-35/h4-8,17-18,24H,1,9-16,19H2,2-3H3,(H,33,38)
InChIKeyGQQZVVHDKYHGFD-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.57
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134147438) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134147438
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCC(Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)CC1
InChIInChI=1S/C29H35F3N4O3/c1-4-27(37)36-11-9-24(10-12-36)39-26-18-23(8-5-20(26)2)33-28(38)21-6-7-22(25(17-21)29(30,31)32)19-35-15-13-34(3)14-16-35/h4-8,17-18,24H,1,9-16,19H2,2-3H3,(H,33,38)
InChIKeyGQQZVVHDKYHGFD-UHFFFAOYSA-N
XLogP4.57
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.57
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 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 134147438) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCC(Oc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is GQQZVVHDKYHGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-4-27(37)36-11-9-24(10-12-36)39-26-18-23(8-5-20(26)2)33-28(38)21-6-7-22(25(17-21)29(30,31)32)19-35-15-13-34(3)14-16-35/h4-8,17-18,24H,1,9-16,19H2,2-3H3,(H,33,38).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 544.62 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134147438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).