N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide

C31H32ClFN4O3 — CID 142983974

About N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide

N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide (PubChem CID 142983974) has the molecular formula C31H32ClFN4O3 and a molecular weight of 563.07 g/mol. Its IUPAC name is N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide
• PubChem CID: 142983974
• Molecular Formula: C31H32ClFN4O3
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.21
• IUPAC Name: N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide
• SMILES: C=C(/C=C\C=C/C)CNc1ccc(OCc2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2Cl)cn1
• InChI: InChI=1S/C31H32ClFN4O3/c1-3-4-5-6-22(2)19-34-30-10-8-28(20-35-30)40-21-24-16-26(7-9-29(24)32)36-31(38)23-15-25(33)18-27(17-23)37-11-13-39-14-12-37/h3-10,15-18,20H,2,11-14,19,21H2,1H3,(H,34,35)(H,36,38)/b4-3-,6-5-
• InChIKey: DPTPAXCRDQFVEY-OUPQRBNQSA-N
• XLogP: 6.64
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide?

The IUPAC name of N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide (CID 142983974) is N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide?

The canonical SMILES for N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide is C=C(/C=C\C=C/C)CNc1ccc(OCc2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2Cl)cn1.

What is the InChIKey of N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide?

The InChIKey is DPTPAXCRDQFVEY-OUPQRBNQSA-N. The full InChI is InChI=1S/C31H32ClFN4O3/c1-3-4-5-6-22(2)19-34-30-10-8-28(20-35-30)40-21-24-16-26(7-9-29(24)32)36-31(38)23-15-25(33)18-27(17-23)37-11-13-39-14-12-37/h3-10,15-18,20H,2,11-14,19,21H2,1H3,(H,34,35)(H,36,38)/b4-3-,6-5-.

What are the key properties of N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide?

N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide has a molecular weight of 563.07 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[6-[[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]amino]-3-pyridinyl]oxymethyl]phenyl]-3-fluoro-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 142983974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).