3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide

C21H20ClFN2O2 — CID 154573629

IUPAC3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIInChI=1S/C21H20ClFN2O2/c1-13(18(26)24-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)25-19(27)14-3-2-4-15(22)9-14/h2-9,13H,10-12H2,1H3,(H,24,26)(H,25,27)/t13-,20?,21?/m1/s1
InChIKeyORFXTXYARYWSKK-ZJDGCUJOSA-N
MW386.85 g/mol
LogP4.41
Rot. Bonds5

About 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide

3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide (PubChem CID 154573629) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
PubChem CID154573629
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIInChI=1S/C21H20ClFN2O2/c1-13(18(26)24-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)25-19(27)14-3-2-4-15(22)9-14/h2-9,13H,10-12H2,1H3,(H,24,26)(H,25,27)/t13-,20?,21?/m1/s1
InChIKeyORFXTXYARYWSKK-ZJDGCUJOSA-N
XLogP4.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide (CID 154573629) is 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide is C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2.
What is the InChIKey of 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The InChIKey is ORFXTXYARYWSKK-ZJDGCUJOSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c1-13(18(26)24-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)25-19(27)14-3-2-4-15(22)9-14/h2-9,13H,10-12H2,1H3,(H,24,26)(H,25,27)/t13-,20?,21?/m1/s1.
What are the key properties of 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide has a molecular weight of 386.85 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide is sourced from PubChem (CID 154573629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).