benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate

C28H26FN3O2 — CID 18626421

IUPACbenzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C28H26FN3O2/c29-24-8-6-23(7-9-24)27-25(21-10-14-30-15-11-21)18-26(31-27)22-12-16-32(17-13-22)28(33)34-19-20-4-2-1-3-5-20/h1-11,14-15,18,22,31H,12-13,16-17,19H2
InChIKeyPBVIXFOZRAMTSN-UHFFFAOYSA-N
MW455.53 g/mol
LogP6.40
Rot. Bonds5

About benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate

benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 18626421) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID18626421
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Namebenzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C28H26FN3O2/c29-24-8-6-23(7-9-24)27-25(21-10-14-30-15-11-21)18-26(31-27)22-12-16-32(17-13-22)28(33)34-19-20-4-2-1-3-5-20/h1-11,14-15,18,22,31H,12-13,16-17,19H2
InChIKeyPBVIXFOZRAMTSN-UHFFFAOYSA-N
XLogP6.40
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 18626421) is benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1.
What is the InChIKey of benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is PBVIXFOZRAMTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c29-24-8-6-23(7-9-24)27-25(21-10-14-30-15-11-21)18-26(31-27)22-12-16-32(17-13-22)28(33)34-19-20-4-2-1-3-5-20/h1-11,14-15,18,22,31H,12-13,16-17,19H2.
What are the key properties of benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18626421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).