3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide

C21H19F2N3O — CID 151903016

IUPAC3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCN(c2cccc3ncccc23)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N3O/c22-17-7-6-15(11-18(17)23)21(27)25-12-14-8-10-26(13-14)20-5-1-4-19-16(20)3-2-9-24-19/h1-7,9,11,14H,8,10,12-13H2,(H,25,27)/t14-/m0/s1
InChIKeySTDUWRZWJSUPGQ-AWEZNQCLSA-N
MW367.40 g/mol
LogP3.77
Rot. Bonds4

About 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide

3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide (PubChem CID 151903016) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide
PubChem CID151903016
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCN(c2cccc3ncccc23)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N3O/c22-17-7-6-15(11-18(17)23)21(27)25-12-14-8-10-26(13-14)20-5-1-4-19-16(20)3-2-9-24-19/h1-7,9,11,14H,8,10,12-13H2,(H,25,27)/t14-/m0/s1
InChIKeySTDUWRZWJSUPGQ-AWEZNQCLSA-N
XLogP3.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
2-(difluoromethyl)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 56513994
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-[3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]propyl]-3-fluorobenzamide
CID 86937278
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 110414295
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 139004673
N-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
CID 99928341
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 125143348
N-[[(3R)-1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 97124788
3,4-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279934
3-fluoro-N-[(4-quinolin-4-yloxycyclohexyl)methyl]benzamide
CID 72944200

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide (CID 151903016) is 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide is O=C(NC[C@@H]1CCN(c2cccc3ncccc23)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide?
The InChIKey is STDUWRZWJSUPGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19F2N3O/c22-17-7-6-15(11-18(17)23)21(27)25-12-14-8-10-26(13-14)20-5-1-4-19-16(20)3-2-9-24-19/h1-7,9,11,14H,8,10,12-13H2,(H,25,27)/t14-/m0/s1.
What are the key properties of 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide?
3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide has a molecular weight of 367.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[(3S)-1-quinolin-5-ylpyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 151903016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).