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

C32H28FN3O2 — CID 19065048

IUPACbenzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(-c3ccnc4ccccc34)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C32H28FN3O2/c33-25-12-10-24(11-13-25)31-28(26-14-17-34-29-9-5-4-8-27(26)29)20-30(35-31)23-15-18-36(19-16-23)32(37)38-21-22-6-2-1-3-7-22/h1-14,17,20,23,35H,15-16,18-19,21H2
InChIKeyURMZRCPKYWPAQJ-UHFFFAOYSA-N
MW505.59 g/mol
LogP7.55
Rot. Bonds5

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

benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 19065048) has the molecular formula C32H28FN3O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID19065048
Molecular FormulaC32H28FN3O2
Molecular Weight505.59 g/mol
Exact Mass505.22
IUPAC Namebenzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(-c3ccnc4ccccc34)c(-c3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C32H28FN3O2/c33-25-12-10-24(11-13-25)31-28(26-14-17-34-29-9-5-4-8-27(26)29)20-30(35-31)23-15-18-36(19-16-23)32(37)38-21-22-6-2-1-3-7-22/h1-14,17,20,23,35H,15-16,18-19,21H2
InChIKeyURMZRCPKYWPAQJ-UHFFFAOYSA-N
XLogP7.55
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 57.55
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-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 19065048) is benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2cc(-c3ccnc4ccccc34)c(-c3ccc(F)cc3)[nH]2)CC1.
What is the InChIKey of benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is URMZRCPKYWPAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O2/c33-25-12-10-24(11-13-25)31-28(26-14-17-34-29-9-5-4-8-27(26)29)20-30(35-31)23-15-18-36(19-16-23)32(37)38-21-22-6-2-1-3-7-22/h1-14,17,20,23,35H,15-16,18-19,21H2.
What are the key properties of benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 7.55, 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-quinolin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 19065048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).