N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate

C121H124Cl6F12N14O21 — CID 158027619

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate (PubChem CID 158027619) has the molecular formula C121H124Cl6F12N14O21 and a molecular weight of 2551.09 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate
• PubChem CID: 158027619
• Molecular Formula: C121H124Cl6F12N14O21
• Molecular Weight: 2551.09 g/mol
• Exact Mass: 2546.70
• IUPAC Name: N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CCN(CC)C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CCOC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.COC(=O)CCCCCCCCCCC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)N1CCC1.O=C(c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)N1CCCCC1
• InChI: InChI=1S/C30H41ClF2N2O3.C25H29ClF2N2O5.C18H15ClF2N2O3.C17H16ClF2N3O3.C16H12ClF2N3O3.C15H11ClF2N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)35-28-19-18-23(22-34-28)24-20-26-27(21-25(24)31)38-30(32,33)37-26;1-33-24(32)11-9-7-5-3-2-4-6-8-10-23(31)30-22-13-12-17(16-29-22)18-14-20-21(15-19(18)26)35-25(27,28)34-20;19-13-9-16-15(25-18(20,21)26-16)8-12(13)11-4-5-14(22-10-11)17(24)23-6-2-1-3-7-23;1-3-23(4-2)16(24)22-15-6-5-10(9-21-15)11-7-13-14(8-12(11)18)26-17(19,20)25-13;17-11-7-13-12(24-16(18,19)25-13)6-10(11)9-2-3-14(20-8-9)21-15(23)22-4-1-5-22;1-2-22-14(21)20-13-4-3-8(7-19-13)9-5-11-12(6-10(9)16)24-15(17,18)23-11/h18-22H,2-17H2,1H3,(H,34,35,36);12-16H,2-11H2,1H3,(H,29,30,31);4-5,8-10H,1-3,6-7H2;5-9H,3-4H2,1-2H3,(H,21,22,24);2-3,6-8H,1,4-5H2,(H,20,21,23);3-7H,2H2,1H3,(H,19,20,21)
• InChIKey: FGUCNSFSRPMPJG-UHFFFAOYSA-N
• XLogP: 33.86
• TPSA: 395.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.09
LogP ≤ 5	33.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate?

The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate (CID 158027619) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate.

What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate?

The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CCN(CC)C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.CCOC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.COC(=O)CCCCCCCCCCC(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)N1CCC1.O=C(c1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)N1CCCCC1.

What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate?

The InChIKey is FGUCNSFSRPMPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClF2N2O3.C25H29ClF2N2O5.C18H15ClF2N2O3.C17H16ClF2N3O3.C16H12ClF2N3O3.C15H11ClF2N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)35-28-19-18-23(22-34-28)24-20-26-27(21-25(24)31)38-30(32,33)37-26;1-33-24(32)11-9-7-5-3-2-4-6-8-10-23(31)30-22-13-12-17(16-29-22)18-14-20-21(15-19(18)26)35-25(27,28)34-20;19-13-9-16-15(25-18(20,21)26-16)8-12(13)11-4-5-14(22-10-11)17(24)23-6-2-1-3-7-23;1-3-23(4-2)16(24)22-15-6-5-10(9-21-15)11-7-13-14(8-12(11)18)26-17(19,20)25-13;17-11-7-13-12(24-16(18,19)25-13)6-10(11)9-2-3-14(20-8-9)21-15(23)22-4-1-5-22;1-2-22-14(21)20-13-4-3-8(7-19-13)9-5-11-12(6-10(9)16)24-15(17,18)23-11/h18-22H,2-17H2,1H3,(H,34,35,36);12-16H,2-11H2,1H3,(H,29,30,31);4-5,8-10H,1-3,6-7H2;5-9H,3-4H2,1-2H3,(H,21,22,24);2-3,6-8H,1,4-5H2,(H,20,21,23);3-7H,2H2,1H3,(H,19,20,21).

What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate?

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate has a molecular weight of 2551.09 g/mol, XLogP of 33.86, 42 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]azetidine-1-carboxamide;3-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-1,1-diethylurea;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]octadecanamide;[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-piperidin-1-ylmethanone;ethyl N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]carbamate;methyl 12-[[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]amino]-12-oxododecanoate is sourced from PubChem (CID 158027619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).