4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline

C26H26ClF3N4 — CID 138664232

About 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline

4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 138664232) has the molecular formula C26H26ClF3N4 and a molecular weight of 486.97 g/mol. Its IUPAC name is 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

• Compound Name: 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline
• PubChem CID: 138664232
• Molecular Formula: C26H26ClF3N4
• Molecular Weight: 486.97 g/mol
• Exact Mass: 486.18
• IUPAC Name: 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline
• SMILES: CC1(F)C(F)=Cc2nc([C@@H](C3CC3)N3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2C1Cl
• InChI: InChI=1S/C26H26ClF3N4/c1-26(30)21(29)13-20-22(24(26)27)33-25(32-20)23(15-2-3-15)34-10-7-14(8-11-34)17-6-9-31-19-5-4-16(28)12-18(17)19/h4-6,9,12-15,23-24H,2-3,7-8,10-11H2,1H3,(H,32,33)/t23-,24?,26?/m1/s1
• InChIKey: RJWSJOPQRLJNTL-LPXOAACNSA-N
• XLogP: 6.76
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.97
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline?

The IUPAC name of 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline (CID 138664232) is 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline.

What is the SMILES notation for 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline?

The canonical SMILES for 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline is CC1(F)C(F)=Cc2nc([C@@H](C3CC3)N3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2C1Cl.

What is the InChIKey of 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline?

The InChIKey is RJWSJOPQRLJNTL-LPXOAACNSA-N. The full InChI is InChI=1S/C26H26ClF3N4/c1-26(30)21(29)13-20-22(24(26)27)33-25(32-20)23(15-2-3-15)34-10-7-14(8-11-34)17-6-9-31-19-5-4-16(28)12-18(17)19/h4-6,9,12-15,23-24H,2-3,7-8,10-11H2,1H3,(H,32,33)/t23-,24?,26?/m1/s1.

What are the key properties of 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline?

4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 486.97 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(R)-(7-chloro-5,6-difluoro-6-methyl-1,7-dihydrobenzimidazol-2-yl)-cyclopropylmethyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 138664232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).