N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C18H23F2N3O — CID 86849174

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)N1CC2CCC1C2
InChIInChI=1S/C18H23F2N3O/c19-16-4-3-14(8-17(16)20)22-6-5-13(10-22)9-21-18(24)23-11-12-1-2-15(23)7-12/h3-4,8,12-13,15H,1-2,5-7,9-11H2,(H,21,24)
InChIKeyGSXQMMHTVZHFAS-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.98
Rot. Bonds3

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 86849174) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID86849174
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)N1CC2CCC1C2
InChIInChI=1S/C18H23F2N3O/c19-16-4-3-14(8-17(16)20)22-6-5-13(10-22)9-21-18(24)23-11-12-1-2-15(23)7-12/h3-4,8,12-13,15H,1-2,5-7,9-11H2,(H,21,24)
InChIKeyGSXQMMHTVZHFAS-UHFFFAOYSA-N
XLogP2.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
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N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
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N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-prop-2-enylsulfanylacetamide
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1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
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1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
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N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 86849174) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCC1CCN(c2ccc(F)c(F)c2)C1)N1CC2CCC1C2.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GSXQMMHTVZHFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c19-16-4-3-14(8-17(16)20)22-6-5-13(10-22)9-21-18(24)23-11-12-1-2-15(23)7-12/h3-4,8,12-13,15H,1-2,5-7,9-11H2,(H,21,24).
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 86849174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).