N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide

C38H47FN6O3S — CID 178135303

About N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide

N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide (PubChem CID 178135303) has the molecular formula C38H47FN6O3S and a molecular weight of 686.90 g/mol. Its IUPAC name is N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide
• PubChem CID: 178135303
• Molecular Formula: C38H47FN6O3S
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.34
• IUPAC Name: N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide
• SMILES: CSCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)c3)CC2)nc2ccc(C(=O)NC(C)(C)OC(C)(C)CN)cc21
• InChI: InChI=1S/C38H47FN6O3S/c1-37(2,25-41)48-38(3,4)43-36(46)29-11-12-33-34(21-29)45(17-18-49-5)35(42-33)23-44-15-13-27(14-16-44)28-7-6-8-31(20-28)47-24-30-10-9-26(22-40)19-32(30)39/h6-12,19-21,27H,13-18,23-25,41H2,1-5H3,(H,43,46)
• InChIKey: SVKUZLDTMZGPJF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 118.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide (CID 178135303) is N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide is CSCCn1c(CN2CCC(c3cccc(OCc4ccc(C#N)cc4F)c3)CC2)nc2ccc(C(=O)NC(C)(C)OC(C)(C)CN)cc21.

What is the InChIKey of N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide?

The InChIKey is SVKUZLDTMZGPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN6O3S/c1-37(2,25-41)48-38(3,4)43-36(46)29-11-12-33-34(21-29)45(17-18-49-5)35(42-33)23-44-15-13-27(14-16-44)28-7-6-8-31(20-28)47-24-30-10-9-26(22-40)19-32(30)39/h6-12,19-21,27H,13-18,23-25,41H2,1-5H3,(H,43,46).

What are the key properties of N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide?

N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide has a molecular weight of 686.90 g/mol, XLogP of 6.59, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-amino-2-methylpropan-2-yl)oxypropan-2-yl]-2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 178135303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).