[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone

C₃₂H₃₉FN₃OP — CID 177143251

About [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone

[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone (PubChem CID 177143251) has the molecular formula C₃₂H₃₉FN₃OP and a molecular weight of 531.66 g/mol. Its IUPAC name is [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone
• PubChem CID: 177143251
• Molecular Formula: C₃₂H₃₉FN₃OP
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone
• SMILES: C=C(C)c1cc(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)ccc1Nc1cccc(C(C)(F)P)c1
• InChI: InChI=1S/C32H39FN3OP/c1-21(2)28-19-25(13-14-30(28)35-27-11-8-10-26(20-27)32(5,33)38)31(37)36-17-15-24(16-18-36)23(4)34-29-12-7-6-9-22(29)3/h6-14,19-20,23-24,34-35H,1,15-18,38H2,2-5H3
• InChIKey: UXYQFVKQSFEBTD-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?

The IUPAC name of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone (CID 177143251) is [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone is C=C(C)c1cc(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)ccc1Nc1cccc(C(C)(F)P)c1.

What is the InChIKey of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?

The InChIKey is UXYQFVKQSFEBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN3OP/c1-21(2)28-19-25(13-14-30(28)35-27-11-8-10-26(20-27)32(5,33)38)31(37)36-17-15-24(16-18-36)23(4)34-29-12-7-6-9-22(29)3/h6-14,19-20,23-24,34-35H,1,15-18,38H2,2-5H3.

What are the key properties of [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone?

[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone has a molecular weight of 531.66 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177143251 — identifiers, structure, computed properties (public domain)

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