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

C23H23F3N2O3 — CID 127044108

IUPACN-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCC(Oc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)CC1
InChIInChI=1S/C23H23F3N2O3/c1-3-21(29)28-11-9-19(10-12-28)31-20-14-18(8-7-15(20)2)27-22(30)16-5-4-6-17(13-16)23(24,25)26/h3-8,13-14,19H,1,9-12H2,2H3,(H,27,30)
InChIKeyDBUQNLFQKPBSES-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.82
Rot. Bonds5

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

N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 127044108) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID127044108
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC NameN-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCC(Oc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)CC1
InChIInChI=1S/C23H23F3N2O3/c1-3-21(29)28-11-9-19(10-12-28)31-20-14-18(8-7-15(20)2)27-22(30)16-5-4-6-17(13-16)23(24,25)26/h3-8,13-14,19H,1,9-12H2,2H3,(H,27,30)
InChIKeyDBUQNLFQKPBSES-UHFFFAOYSA-N
XLogP4.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 127044108) is N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCC(Oc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)CC1.
What is the InChIKey of N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DBUQNLFQKPBSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-3-21(29)28-11-9-19(10-12-28)31-20-14-18(8-7-15(20)2)27-22(30)16-5-4-6-17(13-16)23(24,25)26/h3-8,13-14,19H,1,9-12H2,2H3,(H,27,30).
What are the key properties of N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 432.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127044108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).