N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20F2N2O3 — CID 167891514

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)C1COc2ccccc2O1
InChIInChI=1S/C20H20F2N2O3/c21-15-6-5-14(9-16(15)22)24-8-7-13(11-24)10-23-20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,9,13,19H,7-8,10-12H2,(H,23,25)
InChIKeyUXEBYUAONYDPCB-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.75
Rot. Bonds4

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 167891514) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID167891514
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC1CCN(c2ccc(F)c(F)c2)C1)C1COc2ccccc2O1
InChIInChI=1S/C20H20F2N2O3/c21-15-6-5-14(9-16(15)22)24-8-7-13(11-24)10-23-20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,9,13,19H,7-8,10-12H2,(H,23,25)
InChIKeyUXEBYUAONYDPCB-UHFFFAOYSA-N
XLogP2.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52511476
1-benzyl-N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 52531612
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboxamide
CID 60591263
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4882812
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 86849174
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 95254448
N-(1,3-benzodioxol-4-ylmethyl)-1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine
CID 95261239
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
1-(1-cyclopropylpiperidin-4-yl)-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51126571

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 167891514) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC1CCN(c2ccc(F)c(F)c2)C1)C1COc2ccccc2O1.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UXEBYUAONYDPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-15-6-5-14(9-16(15)22)24-8-7-13(11-24)10-23-20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,9,13,19H,7-8,10-12H2,(H,23,25).
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 374.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 167891514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).