1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one

C35H44ClN5O2 — CID 148735677

About 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one

1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one (PubChem CID 148735677) has the molecular formula C35H44ClN5O2 and a molecular weight of 602.22 g/mol. Its IUPAC name is 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one
• PubChem CID: 148735677
• Molecular Formula: C35H44ClN5O2
• Molecular Weight: 602.22 g/mol
• Exact Mass: 601.32
• IUPAC Name: 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one
• SMILES: CC(C)N1CCC(CCC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(C(C)(C)C)c3)n4C)ccn2)CC1
• InChI: InChI=1S/C35H44ClN5O2/c1-23(2)41-17-14-24(15-18-41)7-9-27(42)19-26-20-29(13-16-37-26)43-28-10-12-33-32(22-28)39-34(40(33)6)38-25-8-11-31(36)30(21-25)35(3,4)5/h8,10-13,16,20-24H,7,9,14-15,17-19H2,1-6H3,(H,38,39)
• InChIKey: OBVRLCOAHGSBFQ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.22
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one?

The IUPAC name of 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one (CID 148735677) is 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one.

What is the SMILES notation for 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one?

The canonical SMILES for 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one is CC(C)N1CCC(CCC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(C(C)(C)C)c3)n4C)ccn2)CC1.

What is the InChIKey of 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one?

The InChIKey is OBVRLCOAHGSBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN5O2/c1-23(2)41-17-14-24(15-18-41)7-9-27(42)19-26-20-29(13-16-37-26)43-28-10-12-33-32(22-28)39-34(40(33)6)38-25-8-11-31(36)30(21-25)35(3,4)5/h8,10-13,16,20-24H,7,9,14-15,17-19H2,1-6H3,(H,38,39).

What are the key properties of 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one?

1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one has a molecular weight of 602.22 g/mol, XLogP of 8.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one is sourced from PubChem (CID 148735677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).