1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one

About 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one

1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one (PubChem CID 152976208) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one.

Molecular Properties

Compound Name	1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
PubChem CID	152976208
Molecular Formula	C29H33F3N6O2
Molecular Weight	554.62 g/mol
Exact Mass	554.26
IUPAC Name	1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
SMILES	NC=CC(=CN)CN1CCC(C(=O)N2CCC(n3c(=O)n(-c4cc(F)cc(F)c4)c4cc(F)ccc43)CC2)CC1
InChI	InChI=1S/C29H33F3N6O2/c30-21-1-2-26-27(16-21)38(25-14-22(31)13-23(32)15-25)29(40)37(26)24-6-11-36(12-7-24)28(39)20-4-9-35(10-5-20)18-19(17-34)3-8-33/h1-3,8,13-17,20,24H,4-7,9-12,18,33-34H2
InChIKey	UTLRGKVHUQDCER-UHFFFAOYSA-N
XLogP	3.40
TPSA	102.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one?

The IUPAC name of 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one (CID 152976208) is 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one.

What is the SMILES notation for 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one?

The canonical SMILES for 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one is NC=CC(=CN)CN1CCC(C(=O)N2CCC(n3c(=O)n(-c4cc(F)cc(F)c4)c4cc(F)ccc43)CC2)CC1.

What is the InChIKey of 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one?

The InChIKey is UTLRGKVHUQDCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c30-21-1-2-26-27(16-21)38(25-14-22(31)13-23(32)15-25)29(40)37(26)24-6-11-36(12-7-24)28(39)20-4-9-35(10-5-20)18-19(17-34)3-8-33/h1-3,8,13-17,20,24H,4-7,9-12,18,33-34H2.

What are the key properties of 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one?

1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one has a molecular weight of 554.62 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one is sourced from PubChem (CID 152976208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).