benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate

C27H29F2N3O4 — CID 170947853

IUPACbenzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccccc1C1CC(F)(F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H29F2N3O4/c1-2-35-25(33)24-22(12-14-30-24)31-17-20-10-6-7-11-21(20)23-16-27(28,29)13-15-32(23)26(34)36-18-19-8-4-3-5-9-19/h3-12,14,23,30-31H,2,13,15-18H2,1H3
InChIKeyLPSCNDUQJVDQAI-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.91
Rot. Bonds8

About benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate

benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 170947853) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID170947853
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Namebenzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccccc1C1CC(F)(F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H29F2N3O4/c1-2-35-25(33)24-22(12-14-30-24)31-17-20-10-6-7-11-21(20)23-16-27(28,29)13-15-32(23)26(34)36-18-19-8-4-3-5-9-19/h3-12,14,23,30-31H,2,13,15-18H2,1H3
InChIKeyLPSCNDUQJVDQAI-UHFFFAOYSA-N
XLogP5.91
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate (CID 170947853) is benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccccc1C1CC(F)(F)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is LPSCNDUQJVDQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-2-35-25(33)24-22(12-14-30-24)31-17-20-10-6-7-11-21(20)23-16-27(28,29)13-15-32(23)26(34)36-18-19-8-4-3-5-9-19/h3-12,14,23,30-31H,2,13,15-18H2,1H3.
What are the key properties of benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate?
benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 170947853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).