N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

C34H31ClFN5O4 — CID 56591782

About N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 56591782) has the molecular formula C34H31ClFN5O4 and a molecular weight of 628.10 g/mol. Its IUPAC name is N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 56591782
• Molecular Formula: C34H31ClFN5O4
• Molecular Weight: 628.10 g/mol
• Exact Mass: 627.20
• IUPAC Name: N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ccc(OCc2ccccc2Cl)c(F)c1
• InChI: InChI=1S/C34H31ClFN5O4/c35-27-4-2-1-3-22(27)19-44-31-6-5-24(14-28(31)36)40-34-23(17-37)18-39-29-16-32(45-25-9-12-43-20-25)30(15-26(29)34)41-33(42)13-21-7-10-38-11-8-21/h1-6,13-16,18,25,38H,7-12,19-20H2,(H,39,40)(H,41,42)
• InChIKey: XDDIHWOFLLETIR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 117.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.10
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 56591782) is N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1Nc1ccc(OCc2ccccc2Cl)c(F)c1.

What is the InChIKey of N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The InChIKey is XDDIHWOFLLETIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN5O4/c35-27-4-2-1-3-22(27)19-44-31-6-5-24(14-28(31)36)40-34-23(17-37)18-39-29-16-32(45-25-9-12-43-20-25)30(15-26(29)34)41-33(42)13-21-7-10-38-11-8-21/h1-6,13-16,18,25,38H,7-12,19-20H2,(H,39,40)(H,41,42).

What are the key properties of N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 628.10 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2-chlorophenyl)methoxy]-3-fluoroanilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 56591782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).