methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate

C25H26FN3O3 — CID 167992255

IUPACmethyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)C2CCN(c3ccc(F)cc3C#N)CC2)C1
InChIInChI=1S/C25H26FN3O3/c1-32-24(31)25(20-5-3-2-4-6-20)11-14-29(17-25)23(30)18-9-12-28(13-10-18)22-8-7-21(26)15-19(22)16-27/h2-8,15,18H,9-14,17H2,1H3
InChIKeyVFRPWAOFZLUZGZ-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.26
Rot. Bonds4

About methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate

methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate (PubChem CID 167992255) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate
PubChem CID167992255
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Namemethyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(C(=O)C2CCN(c3ccc(F)cc3C#N)CC2)C1
InChIInChI=1S/C25H26FN3O3/c1-32-24(31)25(20-5-3-2-4-6-20)11-14-29(17-25)23(30)18-9-12-28(13-10-18)22-8-7-21(26)15-19(22)16-27/h2-8,15,18H,9-14,17H2,1H3
InChIKeyVFRPWAOFZLUZGZ-UHFFFAOYSA-N
XLogP3.26
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
methyl 4-phenyl-1-(1-prop-2-ynylpiperidine-4-carbonyl)piperidine-4-carboxylate
CID 86839651
methyl 2-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 167937369
methyl 1-[(2R)-oxolane-2-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 29362626
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 156502622
1-(2-cyano-4-fluorophenyl)-N-[2-(ethoxymethyl)phenyl]piperidine-4-carboxamide
CID 167954599
N-benzyl-1-(2-cyano-4-fluorophenyl)-N-[2-(methylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 167874595
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
methyl 1-(2,4-difluoro-6-hydroxybenzoyl)-4-phenylpiperidine-4-carboxylate
CID 71883421
N-[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide
CID 75374104

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate (CID 167992255) is methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate is COC(=O)C1(c2ccccc2)CCN(C(=O)C2CCN(c3ccc(F)cc3C#N)CC2)C1.
What is the InChIKey of methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate?
The InChIKey is VFRPWAOFZLUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-32-24(31)25(20-5-3-2-4-6-20)11-14-29(17-25)23(30)18-9-12-28(13-10-18)22-8-7-21(26)15-19(22)16-27/h2-8,15,18H,9-14,17H2,1H3.
What are the key properties of methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate?
methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(2-cyano-4-fluorophenyl)piperidine-4-carbonyl]-3-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 167992255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).