1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

C24H29F2N3O — CID 52531612

IUPAC1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29F2N3O/c25-22-7-6-21(14-23(22)26)29-13-8-19(17-29)15-27-24(30)20-9-11-28(12-10-20)16-18-4-2-1-3-5-18/h1-7,14,19-20H,8-13,15-17H2,(H,27,30)/t19-/m1/s1
InChIKeyGEEQTXRPTAAMDU-LJQANCHMSA-N
MW413.51 g/mol
LogP3.82
Rot. Bonds6

About 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 52531612) has the molecular formula C24H29F2N3O and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
PubChem CID52531612
Molecular FormulaC24H29F2N3O
Molecular Weight413.51 g/mol
Exact Mass413.23
IUPAC Name1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESO=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29F2N3O/c25-22-7-6-21(14-23(22)26)29-13-8-19(17-29)15-27-24(30)20-9-11-28(12-10-20)16-18-4-2-1-3-5-18/h1-7,14,19-20H,8-13,15-17H2,(H,27,30)/t19-/m1/s1
InChIKeyGEEQTXRPTAAMDU-LJQANCHMSA-N
XLogP3.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-(1-benzylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 110985780
1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 95144958
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 167891514
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 95254448
N-[(1-benzylpyrrolidin-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 56703727
2-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111084730
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95141495
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboxamide
CID 60591263

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (CID 52531612) is 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is O=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is GEEQTXRPTAAMDU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29F2N3O/c25-22-7-6-21(14-23(22)26)29-13-8-19(17-29)15-27-24(30)20-9-11-28(12-10-20)16-18-4-2-1-3-5-18/h1-7,14,19-20H,8-13,15-17H2,(H,27,30)/t19-/m1/s1.
What are the key properties of 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 52531612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).