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

C35H39FN6O2 — CID 67246403

IUPACbenzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)nc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H39FN6O2/c1-26-23-40(20-21-42(26)35(43)44-25-27-6-3-2-4-7-27)24-28-9-14-33(38-22-28)32-8-5-17-37-34(32)41-18-15-31(16-19-41)39-30-12-10-29(36)11-13-30/h2-14,17,22,26,31,39H,15-16,18-21,23-25H2,1H3/t26-/m0/s1
InChIKeyLTVFSKOEZPJZRV-SANMLTNESA-N
MW594.74 g/mol
LogP6.21
Rot. Bonds8

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

benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 67246403) has the molecular formula C35H39FN6O2 and a molecular weight of 594.74 g/mol. Its IUPAC name is benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID67246403
Molecular FormulaC35H39FN6O2
Molecular Weight594.74 g/mol
Exact Mass594.31
IUPAC Namebenzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)nc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H39FN6O2/c1-26-23-40(20-21-42(26)35(43)44-25-27-6-3-2-4-7-27)24-28-9-14-33(38-22-28)32-8-5-17-37-34(32)41-18-15-31(16-19-41)39-30-12-10-29(36)11-13-30/h2-14,17,22,26,31,39H,15-16,18-21,23-25H2,1H3/t26-/m0/s1
InChIKeyLTVFSKOEZPJZRV-SANMLTNESA-N
XLogP6.21
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate (CID 67246403) is benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)nc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LTVFSKOEZPJZRV-SANMLTNESA-N. The full InChI is InChI=1S/C35H39FN6O2/c1-26-23-40(20-21-42(26)35(43)44-25-27-6-3-2-4-7-27)24-28-9-14-33(38-22-28)32-8-5-17-37-34(32)41-18-15-31(16-19-41)39-30-12-10-29(36)11-13-30/h2-14,17,22,26,31,39H,15-16,18-21,23-25H2,1H3/t26-/m0/s1.
What are the key properties of benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?
benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 594.74 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[[6-[2-[4-(4-fluoroanilino)piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67246403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).