tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

C41H45ClFN7O4 — CID 166167769

IUPACtert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(F)cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(NC(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C41H45ClFN7O4/c1-26-20-28(22-30(43)21-26)32-24-44-38(49-16-18-50(19-17-49)40(52)54-41(2,3)4)35(37-46-33-11-10-29(42)23-34(33)47-37)36(32)48-14-12-31(13-15-48)45-39(51)53-25-27-8-6-5-7-9-27/h5-11,20-24,31H,12-19,25H2,1-4H3,(H,45,51)(H,46,47)
InChIKeySHXPNBWQFMWXJB-UHFFFAOYSA-N
MW754.31 g/mol
LogP8.35
Rot. Bonds7

About tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 166167769) has the molecular formula C41H45ClFN7O4 and a molecular weight of 754.31 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID166167769
Molecular FormulaC41H45ClFN7O4
Molecular Weight754.31 g/mol
Exact Mass753.32
IUPAC Nametert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(F)cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(NC(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C41H45ClFN7O4/c1-26-20-28(22-30(43)21-26)32-24-44-38(49-16-18-50(19-17-49)40(52)54-41(2,3)4)35(37-46-33-11-10-29(42)23-34(33)47-37)36(32)48-14-12-31(13-15-48)45-39(51)53-25-27-8-6-5-7-9-27/h5-11,20-24,31H,12-19,25H2,1-4H3,(H,45,51)(H,46,47)
InChIKeySHXPNBWQFMWXJB-UHFFFAOYSA-N
XLogP8.35
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.31
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 166167769) is tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is Cc1cc(F)cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(-c3nc4ccc(Cl)cc4[nH]3)c2N2CCC(NC(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SHXPNBWQFMWXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClFN7O4/c1-26-20-28(22-30(43)21-26)32-24-44-38(49-16-18-50(19-17-49)40(52)54-41(2,3)4)35(37-46-33-11-10-29(42)23-34(33)47-37)36(32)48-14-12-31(13-15-48)45-39(51)53-25-27-8-6-5-7-9-27/h5-11,20-24,31H,12-19,25H2,1-4H3,(H,45,51)(H,46,47).
What are the key properties of tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 754.31 g/mol, XLogP of 8.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166167769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).