tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate

C34H39F2N5O4 — CID 177374588

IUPACtert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H39F2N5O4/c1-20-32(21(2)45-38-20)22-9-12-28-27(17-22)37-33(29-7-6-8-30(42)40(29)24-10-11-25(35)26(36)18-24)41(28)23-13-15-39(16-14-23)19-31(43)44-34(3,4)5/h9-12,17-18,23,29H,6-8,13-16,19H2,1-5H3/t29-/m0/s1
InChIKeyJSUQRTJFTIZQBO-LJAQVGFWSA-N
MW619.71 g/mol
LogP6.82
Rot. Bonds6

About tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate

tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate (PubChem CID 177374588) has the molecular formula C34H39F2N5O4 and a molecular weight of 619.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate
PubChem CID177374588
Molecular FormulaC34H39F2N5O4
Molecular Weight619.71 g/mol
Exact Mass619.30
IUPAC Nametert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C34H39F2N5O4/c1-20-32(21(2)45-38-20)22-9-12-28-27(17-22)37-33(29-7-6-8-30(42)40(29)24-10-11-25(35)26(36)18-24)41(28)23-13-15-39(16-14-23)19-31(43)44-34(3,4)5/h9-12,17-18,23,29H,6-8,13-16,19H2,1-5H3/t29-/m0/s1
InChIKeyJSUQRTJFTIZQBO-LJAQVGFWSA-N
XLogP6.82
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate (CID 177374588) is tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate?
The InChIKey is JSUQRTJFTIZQBO-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H39F2N5O4/c1-20-32(21(2)45-38-20)22-9-12-28-27(17-22)37-33(29-7-6-8-30(42)40(29)24-10-11-25(35)26(36)18-24)41(28)23-13-15-39(16-14-23)19-31(43)44-34(3,4)5/h9-12,17-18,23,29H,6-8,13-16,19H2,1-5H3/t29-/m0/s1.
What are the key properties of tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate has a molecular weight of 619.71 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 177374588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).