N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

C27H22FN3O3 — CID 164729771

IUPACN-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2ccc3c(-c4ccc(F)cc4)noc3c2)[C@@H]1c1ccccc1)C1CC1
InChIInChI=1S/C27H22FN3O3/c28-19-10-8-16(9-11-19)25-21-13-12-20(14-23(21)34-30-25)31-24(32)15-22(29-27(33)18-6-7-18)26(31)17-4-2-1-3-5-17/h1-5,8-14,18,22,26H,6-7,15H2,(H,29,33)/t22-,26+/m0/s1
InChIKeyXRNPIWOUIIQOHP-BKMJKUGQSA-N
MW455.49 g/mol
LogP5.01
Rot. Bonds5

About N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide

N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 164729771) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID164729771
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC NameN-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@H]1CC(=O)N(c2ccc3c(-c4ccc(F)cc4)noc3c2)[C@@H]1c1ccccc1)C1CC1
InChIInChI=1S/C27H22FN3O3/c28-19-10-8-16(9-11-19)25-21-13-12-20(14-23(21)34-30-25)31-24(32)15-22(29-27(33)18-6-7-18)26(31)17-4-2-1-3-5-17/h1-5,8-14,18,22,26H,6-7,15H2,(H,29,33)/t22-,26+/m0/s1
InChIKeyXRNPIWOUIIQOHP-BKMJKUGQSA-N
XLogP5.01
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (CID 164729771) is N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is O=C(N[C@H]1CC(=O)N(c2ccc3c(-c4ccc(F)cc4)noc3c2)[C@@H]1c1ccccc1)C1CC1.
What is the InChIKey of N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is XRNPIWOUIIQOHP-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H22FN3O3/c28-19-10-8-16(9-11-19)25-21-13-12-20(14-23(21)34-30-25)31-24(32)15-22(29-27(33)18-6-7-18)26(31)17-4-2-1-3-5-17/h1-5,8-14,18,22,26H,6-7,15H2,(H,29,33)/t22-,26+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 455.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 164729771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).