(E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide

C29H28ClF3N6O4 — CID 68730986

IUPAC(E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide
SMILESNC(=O)/C=C(/c1ccc(Cl)cc1)C(Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C29H28ClF3N6O4/c30-19-6-4-18(5-7-19)22(14-25(34)40)23(13-20-3-1-2-10-35-20)28(42)36-16-27(41)39-11-8-21(9-12-39)43-26-15-24(29(31,32)33)37-17-38-26/h1-7,10,14-15,17,21,23H,8-9,11-13,16H2,(H2,34,40)(H,36,42)/b22-14-
InChIKeyFXOWSZROWMZEPE-HMAPJEAMSA-N
MW617.03 g/mol
LogP3.46
Rot. Bonds10

About (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide

(E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide (PubChem CID 68730986) has the molecular formula C29H28ClF3N6O4 and a molecular weight of 617.03 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide
PubChem CID68730986
Molecular FormulaC29H28ClF3N6O4
Molecular Weight617.03 g/mol
Exact Mass616.18
IUPAC Name(E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide
SMILESNC(=O)/C=C(/c1ccc(Cl)cc1)C(Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C29H28ClF3N6O4/c30-19-6-4-18(5-7-19)22(14-25(34)40)23(13-20-3-1-2-10-35-20)28(42)36-16-27(41)39-11-8-21(9-12-39)43-26-15-24(29(31,32)33)37-17-38-26/h1-7,10,14-15,17,21,23H,8-9,11-13,16H2,(H2,34,40)(H,36,42)/b22-14-
InChIKeyFXOWSZROWMZEPE-HMAPJEAMSA-N
XLogP3.46
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.03
LogP ≤ 53.46
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 (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide (CID 68730986) is (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide is NC(=O)/C=C(/c1ccc(Cl)cc1)C(Cc1ccccn1)C(=O)NCC(=O)N1CCC(Oc2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide?
The InChIKey is FXOWSZROWMZEPE-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H28ClF3N6O4/c30-19-6-4-18(5-7-19)22(14-25(34)40)23(13-20-3-1-2-10-35-20)28(42)36-16-27(41)39-11-8-21(9-12-39)43-26-15-24(29(31,32)33)37-17-38-26/h1-7,10,14-15,17,21,23H,8-9,11-13,16H2,(H2,34,40)(H,36,42)/b22-14-.
What are the key properties of (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide?
(E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide has a molecular weight of 617.03 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N'-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-4-(pyridin-2-ylmethyl)pent-2-enediamide is sourced from PubChem (CID 68730986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).