N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide

C22H21FN2O2 — CID 97353433

IUPACN-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide
SMILESO=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C22H21FN2O2/c23-18-8-6-16(7-9-18)21-15-19(10-13-27-21)24-22(26)17-4-3-5-20(14-17)25-11-1-2-12-25/h1-9,11-12,14,19,21H,10,13,15H2,(H,24,26)/t19-,21+/m1/s1
InChIKeyMANFIIOCWHNJAM-CTNGQTDRSA-N
MW364.42 g/mol
LogP4.27
Rot. Bonds4

About N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide

N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide (PubChem CID 97353433) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide
PubChem CID97353433
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC NameN-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide
SMILESO=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C22H21FN2O2/c23-18-8-6-16(7-9-18)21-15-19(10-13-27-21)24-22(26)17-4-3-5-20(14-17)25-11-1-2-12-25/h1-9,11-12,14,19,21H,10,13,15H2,(H,24,26)/t19-,21+/m1/s1
InChIKeyMANFIIOCWHNJAM-CTNGQTDRSA-N
XLogP4.27
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide (CID 97353433) is N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide is O=C(N[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)c1cccc(-n2cccc2)c1.
What is the InChIKey of N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide?
The InChIKey is MANFIIOCWHNJAM-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-18-8-6-16(7-9-18)21-15-19(10-13-27-21)24-22(26)17-4-3-5-20(14-17)25-11-1-2-12-25/h1-9,11-12,14,19,21H,10,13,15H2,(H,24,26)/t19-,21+/m1/s1.
What are the key properties of N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide?
N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide has a molecular weight of 364.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide is sourced from PubChem (CID 97353433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).