3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide

C29H28ClF3N6O4 — CID 67124825

IUPAC3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCC(C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1)c1ccccn1
InChIInChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)35-16-22(23-3-1-2-12-34-23)28(42)36-17-27(41)39-13-10-21(11-14-39)43-26-15-24(29(31,32)33)37-18-38-26/h1-9,12,15,18,21-22H,10-11,13-14,16-17H2,(H,35,40)(H,36,42)/b9-6+
InChIKeyJWPMIIGDXQIFIX-RMKNXTFCSA-N
MW617.03 g/mol
LogP3.64
Rot. Bonds10

About 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide (PubChem CID 67124825) has the molecular formula C29H28ClF3N6O4 and a molecular weight of 617.03 g/mol. Its IUPAC name is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide
PubChem CID67124825
Molecular FormulaC29H28ClF3N6O4
Molecular Weight617.03 g/mol
Exact Mass616.18
IUPAC Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCC(C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1)c1ccccn1
InChIInChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)35-16-22(23-3-1-2-12-34-23)28(42)36-17-27(41)39-13-10-21(11-14-39)43-26-15-24(29(31,32)33)37-18-38-26/h1-9,12,15,18,21-22H,10-11,13-14,16-17H2,(H,35,40)(H,36,42)/b9-6+
InChIKeyJWPMIIGDXQIFIX-RMKNXTFCSA-N
XLogP3.64
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.03
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide?
The IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide (CID 67124825) is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide is O=C(/C=C/c1ccc(Cl)cc1)NCC(C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1)c1ccccn1.
What is the InChIKey of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide?
The InChIKey is JWPMIIGDXQIFIX-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)35-16-22(23-3-1-2-12-34-23)28(42)36-17-27(41)39-13-10-21(11-14-39)43-26-15-24(29(31,32)33)37-18-38-26/h1-9,12,15,18,21-22H,10-11,13-14,16-17H2,(H,35,40)(H,36,42)/b9-6+.
What are the key properties of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide?
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide has a molecular weight of 617.03 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-2-pyridin-2-ylpropanamide is sourced from PubChem (CID 67124825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).