piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate

C22H22F2N2O2 — CID 10249427

IUPACpiperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESO=C(OC1CCNCC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C22H22F2N2O2/c23-17-6-7-20(24)19(13-17)16-12-21(15-4-2-1-3-5-15)26(14-16)22(27)28-18-8-10-25-11-9-18/h1-7,12-13,18,21,25H,8-11,14H2/t21-/m0/s1
InChIKeyVDQVLSWQFIHZPF-NRFANRHFSA-N
MW384.43 g/mol
LogP4.29
Rot. Bonds3

About piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate

piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 10249427) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namepiperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID10249427
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Namepiperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESO=C(OC1CCNCC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C22H22F2N2O2/c23-17-6-7-20(24)19(13-17)16-12-21(15-4-2-1-3-5-15)26(14-16)22(27)28-18-8-10-25-11-9-18/h1-7,12-13,18,21,25H,8-11,14H2/t21-/m0/s1
InChIKeyVDQVLSWQFIHZPF-NRFANRHFSA-N
XLogP4.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate (CID 10249427) is piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate is O=C(OC1CCNCC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is VDQVLSWQFIHZPF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c23-17-6-7-20(24)19(13-17)16-12-21(15-4-2-1-3-5-15)26(14-16)22(27)28-18-8-10-25-11-9-18/h1-7,12-13,18,21,25H,8-11,14H2/t21-/m0/s1.
What are the key properties of piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate?
piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl (2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 10249427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).