(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide

C25H23F3N2O3 — CID 108804986

IUPAC(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c(=O)c2c1
InChIInChI=1S/C25H23F3N2O3/c1-16-5-9-22-19(13-16)24(32)17(15-33-22)6-10-23(31)29-20-14-18(25(26,27)28)7-8-21(20)30-11-3-2-4-12-30/h5-10,13-15H,2-4,11-12H2,1H3,(H,29,31)/b10-6+
InChIKeyYUTSWZSQOCGQFS-UXBLZVDNSA-N
MW456.46 g/mol
LogP5.76
Rot. Bonds4

About (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108804986) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108804986
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c(=O)c2c1
InChIInChI=1S/C25H23F3N2O3/c1-16-5-9-22-19(13-16)24(32)17(15-33-22)6-10-23(31)29-20-14-18(25(26,27)28)7-8-21(20)30-11-3-2-4-12-30/h5-10,13-15H,2-4,11-12H2,1H3,(H,29,31)/b10-6+
InChIKeyYUTSWZSQOCGQFS-UXBLZVDNSA-N
XLogP5.76
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804988
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
(E)-3-(2,5-dimethoxyphenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 2444640
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 17274002
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108792881
2-methyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 42896639
3-(furan-2-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 1280315
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 108804986) is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c(=O)c2c1.
What is the InChIKey of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YUTSWZSQOCGQFS-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-16-5-9-22-19(13-16)24(32)17(15-33-22)6-10-23(31)29-20-14-18(25(26,27)28)7-8-21(20)30-11-3-2-4-12-30/h5-10,13-15H,2-4,11-12H2,1H3,(H,29,31)/b10-6+.
What are the key properties of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 456.46 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108804986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).