(5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate

C38H40F5N7O5 — CID 139493112

IUPAC(5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(OC(C)Cc2nccc(C(F)(F)F)c2CN2CCN(C(=O)Oc3cncc(F)c3)CC2)ccc1CN1CCN(C(=O)Oc2cncc(F)c2)CC1
InChIInChI=1S/C38H40F5N7O5/c1-25-15-30(4-3-27(25)23-47-7-11-49(12-8-47)36(51)54-31-17-28(39)19-44-21-31)53-26(2)16-35-33(34(5-6-46-35)38(41,42)43)24-48-9-13-50(14-10-48)37(52)55-32-18-29(40)20-45-22-32/h3-6,15,17-22,26H,7-14,16,23-24H2,1-2H3
InChIKeyIGKOKYJYDQDPHG-UHFFFAOYSA-N
MW769.77 g/mol
LogP6.12
Rot. Bonds10

About (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate

(5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 139493112) has the molecular formula C38H40F5N7O5 and a molecular weight of 769.77 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID139493112
Molecular FormulaC38H40F5N7O5
Molecular Weight769.77 g/mol
Exact Mass769.30
IUPAC Name(5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(OC(C)Cc2nccc(C(F)(F)F)c2CN2CCN(C(=O)Oc3cncc(F)c3)CC2)ccc1CN1CCN(C(=O)Oc2cncc(F)c2)CC1
InChIInChI=1S/C38H40F5N7O5/c1-25-15-30(4-3-27(25)23-47-7-11-49(12-8-47)36(51)54-31-17-28(39)19-44-21-31)53-26(2)16-35-33(34(5-6-46-35)38(41,42)43)24-48-9-13-50(14-10-48)37(52)55-32-18-29(40)20-45-22-32/h3-6,15,17-22,26H,7-14,16,23-24H2,1-2H3
InChIKeyIGKOKYJYDQDPHG-UHFFFAOYSA-N
XLogP6.12
TPSA113.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.77
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate (CID 139493112) is (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate is Cc1cc(OC(C)Cc2nccc(C(F)(F)F)c2CN2CCN(C(=O)Oc3cncc(F)c3)CC2)ccc1CN1CCN(C(=O)Oc2cncc(F)c2)CC1.
What is the InChIKey of (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is IGKOKYJYDQDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F5N7O5/c1-25-15-30(4-3-27(25)23-47-7-11-49(12-8-47)36(51)54-31-17-28(39)19-44-21-31)53-26(2)16-35-33(34(5-6-46-35)38(41,42)43)24-48-9-13-50(14-10-48)37(52)55-32-18-29(40)20-45-22-32/h3-6,15,17-22,26H,7-14,16,23-24H2,1-2H3.
What are the key properties of (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate?
(5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 769.77 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-pyridinyl) 4-[[4-[1-[3-[[4-[(5-fluoro-3-pyridinyl)oxycarbonyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]propan-2-yloxy]-2-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139493112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).