4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide

C26H25ClN4O3 — CID 163208534

IUPAC4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide
SMILESC=C(Cl)C(=O)NC1CCN(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cn3)c2)CC1
InChIInChI=1S/C26H25ClN4O3/c1-17(27)26(33)30-18-11-13-31(14-12-18)19-7-9-22(25(28)32)23(15-19)24-10-8-21(16-29-24)34-20-5-3-2-4-6-20/h2-10,15-16,18H,1,11-14H2,(H2,28,32)(H,30,33)
InChIKeyWDZYNZSXXHASLU-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.48
Rot. Bonds7

About 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide

4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide (PubChem CID 163208534) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide
PubChem CID163208534
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide
SMILESC=C(Cl)C(=O)NC1CCN(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cn3)c2)CC1
InChIInChI=1S/C26H25ClN4O3/c1-17(27)26(33)30-18-11-13-31(14-12-18)19-7-9-22(25(28)32)23(15-19)24-10-8-21(16-29-24)34-20-5-3-2-4-6-20/h2-10,15-16,18H,1,11-14H2,(H2,28,32)(H,30,33)
InChIKeyWDZYNZSXXHASLU-UHFFFAOYSA-N
XLogP4.48
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.48
H-Bond Donors ≤ 52
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-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide (CID 163208534) is 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide is C=C(Cl)C(=O)NC1CCN(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cn3)c2)CC1.
What is the InChIKey of 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide?
The InChIKey is WDZYNZSXXHASLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-17(27)26(33)30-18-11-13-31(14-12-18)19-7-9-22(25(28)32)23(15-19)24-10-8-21(16-29-24)34-20-5-3-2-4-6-20/h2-10,15-16,18H,1,11-14H2,(H2,28,32)(H,30,33).
What are the key properties of 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide?
4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide has a molecular weight of 476.96 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroprop-2-enoylamino)piperidin-1-yl]-2-(5-phenoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 163208534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).