1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea

C28H31F2N5O4S — CID 118412786

About 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea

1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea (PubChem CID 118412786) has the molecular formula C28H31F2N5O4S and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea
• PubChem CID: 118412786
• Molecular Formula: C28H31F2N5O4S
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.21
• IUPAC Name: 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea
• SMILES: CCCNC(=O)NS(=O)(=O)c1cc(Nc2ccc(F)cc2C)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1
• InChI: InChI=1S/C28H31F2N5O4S/c1-3-12-31-28(37)34-40(38,39)26-16-25(33-24-9-8-22(30)15-18(24)2)23(17-32-26)27(36)35-13-10-20(11-14-35)19-4-6-21(29)7-5-19/h4-9,15-17,20H,3,10-14H2,1-2H3,(H,32,33)(H2,31,34,37)
• InChIKey: DJIHUJKYXCNWMU-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea?

The IUPAC name of 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea (CID 118412786) is 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea.

What is the SMILES notation for 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea?

The canonical SMILES for 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea is CCCNC(=O)NS(=O)(=O)c1cc(Nc2ccc(F)cc2C)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1.

What is the InChIKey of 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea?

The InChIKey is DJIHUJKYXCNWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4S/c1-3-12-31-28(37)34-40(38,39)26-16-25(33-24-9-8-22(30)15-18(24)2)23(17-32-26)27(36)35-13-10-20(11-14-35)19-4-6-21(29)7-5-19/h4-9,15-17,20H,3,10-14H2,1-2H3,(H,32,33)(H2,31,34,37).

What are the key properties of 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea?

1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea has a molecular weight of 571.65 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-fluoro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-2-pyridinyl]sulfonyl]-3-propylurea is sourced from PubChem (CID 118412786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).