5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide

C20H18F2N2OS — CID 97012170

IUPAC5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C20H18F2N2OS/c21-15-1-4-17(5-2-15)24-8-7-13(12-24)11-23-20(25)19-10-14-9-16(22)3-6-18(14)26-19/h1-6,9-10,13H,7-8,11-12H2,(H,23,25)/t13-/m0/s1
InChIKeyWVVCHCHILFIAQM-ZDUSSCGKSA-N
MW372.44 g/mol
LogP4.44
Rot. Bonds4

About 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide

5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 97012170) has the molecular formula C20H18F2N2OS and a molecular weight of 372.44 g/mol. Its IUPAC name is 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID97012170
Molecular FormulaC20H18F2N2OS
Molecular Weight372.44 g/mol
Exact Mass372.11
IUPAC Name5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C20H18F2N2OS/c21-15-1-4-17(5-2-15)24-8-7-13(12-24)11-23-20(25)19-10-14-9-16(22)3-6-18(14)26-19/h1-6,9-10,13H,7-8,11-12H2,(H,23,25)/t13-/m0/s1
InChIKeyWVVCHCHILFIAQM-ZDUSSCGKSA-N
XLogP4.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
5-fluoro-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 55996331
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95149559
(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 140510054
4,5-dimethyl-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 38442776
3,3,3-trifluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 122132458
N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 19008852
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 52536649
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide (CID 97012170) is 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide is O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1cc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WVVCHCHILFIAQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F2N2OS/c21-15-1-4-17(5-2-15)24-8-7-13(12-24)11-23-20(25)19-10-14-9-16(22)3-6-18(14)26-19/h1-6,9-10,13H,7-8,11-12H2,(H,23,25)/t13-/m0/s1.
What are the key properties of 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97012170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).