benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate

C34H37FN6O2 — CID 67246837

IUPACbenzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)nc2)CC1
InChIInChI=1S/C34H37FN6O2/c35-28-9-11-29(12-10-28)38-30-14-17-40(18-15-30)33-31(7-4-16-36-33)32-13-8-27(23-37-32)24-39-19-21-41(22-20-39)34(42)43-25-26-5-2-1-3-6-26/h1-13,16,23,30,38H,14-15,17-22,24-25H2
InChIKeyCZVBUVFGTUHHSX-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.82
Rot. Bonds8

About benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate

benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 67246837) has the molecular formula C34H37FN6O2 and a molecular weight of 580.71 g/mol. Its IUPAC name is benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID67246837
Molecular FormulaC34H37FN6O2
Molecular Weight580.71 g/mol
Exact Mass580.30
IUPAC Namebenzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)nc2)CC1
InChIInChI=1S/C34H37FN6O2/c35-28-9-11-29(12-10-28)38-30-14-17-40(18-15-30)33-31(7-4-16-36-33)32-13-8-27(23-37-32)24-39-19-21-41(22-20-39)34(42)43-25-26-5-2-1-3-6-26/h1-13,16,23,30,38H,14-15,17-22,24-25H2
InChIKeyCZVBUVFGTUHHSX-UHFFFAOYSA-N
XLogP5.82
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 67246837) is benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)nc2)CC1.
What is the InChIKey of benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is CZVBUVFGTUHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O2/c35-28-9-11-29(12-10-28)38-30-14-17-40(18-15-30)33-31(7-4-16-36-33)32-13-8-27(23-37-32)24-39-19-21-41(22-20-39)34(42)43-25-26-5-2-1-3-6-26/h1-13,16,23,30,38H,14-15,17-22,24-25H2.
What are the key properties of benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67246837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).