[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C40H44F2N6O4 — CID 22009084

IUPAC[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(N(Cc4cccnc4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C40H44F2N6O4/c1-50-35-21-28(22-36(51-2)37(35)52-3)38(49)47-20-15-40(26-47,29-10-11-31(41)32(42)23-29)14-19-46-17-12-30(13-18-46)48(25-27-7-6-16-43-24-27)39-44-33-8-4-5-9-34(33)45-39/h4-11,16,21-24,30H,12-15,17-20,25-26H2,1-3H3,(H,44,45)
InChIKeyDHELTOQFMYSHAS-UHFFFAOYSA-N
MW710.83 g/mol
LogP6.61
Rot. Bonds12

About [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009084) has the molecular formula C40H44F2N6O4 and a molecular weight of 710.83 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID22009084
Molecular FormulaC40H44F2N6O4
Molecular Weight710.83 g/mol
Exact Mass710.34
IUPAC Name[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(CCN3CCC(N(Cc4cccnc4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC
InChIInChI=1S/C40H44F2N6O4/c1-50-35-21-28(22-36(51-2)37(35)52-3)38(49)47-20-15-40(26-47,29-10-11-31(41)32(42)23-29)14-19-46-17-12-30(13-18-46)48(25-27-7-6-16-43-24-27)39-44-33-8-4-5-9-34(33)45-39/h4-11,16,21-24,30H,12-15,17-20,25-26H2,1-3H3,(H,44,45)
InChIKeyDHELTOQFMYSHAS-UHFFFAOYSA-N
XLogP6.61
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009084) is [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(CCN3CCC(N(Cc4cccnc4)c4nc5ccccc5[nH]4)CC3)(c3ccc(F)c(F)c3)C2)cc(OC)c1OC.
What is the InChIKey of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is DHELTOQFMYSHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N6O4/c1-50-35-21-28(22-36(51-2)37(35)52-3)38(49)47-20-15-40(26-47,29-10-11-31(41)32(42)23-29)14-19-46-17-12-30(13-18-46)48(25-27-7-6-16-43-24-27)39-44-33-8-4-5-9-34(33)45-39/h4-11,16,21-24,30H,12-15,17-20,25-26H2,1-3H3,(H,44,45).
What are the key properties of [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 710.83 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[1H-benzimidazol-2-yl(pyridin-3-ylmethyl)amino]piperidin-1-yl]ethyl]-3-(3,4-difluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).