N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide

C24H32F2N4O4 — CID 148841214

About N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide

N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide (PubChem CID 148841214) has the molecular formula C24H32F2N4O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide
• PubChem CID: 148841214
• Molecular Formula: C24H32F2N4O4
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide
• SMILES: C/N=C/CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(F)cc(OC4CC4)c(F)c3n2C)CC1
• InChI: InChI=1S/C24H32F2N4O4/c1-14(28-20(31)10-11-27-2)13-32-15-4-6-17(7-5-15)34-24-29-22-18(25)12-19(33-16-8-9-16)21(26)23(22)30(24)3/h11-12,14-17H,4-10,13H2,1-3H3,(H,28,31)/b27-11+/t14-,15?,17?/m0/s1
• InChIKey: OVORWVNHBZZGFW-GACXCJDPSA-N
• XLogP: 3.69
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide?

The IUPAC name of N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide (CID 148841214) is N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide.

What is the SMILES notation for N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide?

The canonical SMILES for N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide is C/N=C/CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(F)cc(OC4CC4)c(F)c3n2C)CC1.

What is the InChIKey of N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide?

The InChIKey is OVORWVNHBZZGFW-GACXCJDPSA-N. The full InChI is InChI=1S/C24H32F2N4O4/c1-14(28-20(31)10-11-27-2)13-32-15-4-6-17(7-5-15)34-24-29-22-18(25)12-19(33-16-8-9-16)21(26)23(22)30(24)3/h11-12,14-17H,4-10,13H2,1-3H3,(H,28,31)/b27-11+/t14-,15?,17?/m0/s1.

What are the key properties of N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide?

N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide has a molecular weight of 478.54 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(6-cyclopropyloxy-4,7-difluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]-3-methyliminopropanamide is sourced from PubChem (CID 148841214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).