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

C29H26FN3O3 — CID 155424841

IUPACN-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(-c4ccc(F)cc4)noc3c2)C(c2ccccc2)[C@H]1NC(=O)C1CC1
InChIInChI=1S/C29H26FN3O3/c1-29(2)26(31-27(34)19-8-9-19)25(18-6-4-3-5-7-18)33(28(29)35)21-14-15-22-23(16-21)36-32-24(22)17-10-12-20(30)13-11-17/h3-7,10-16,19,25-26H,8-9H2,1-2H3,(H,31,34)/t25?,26-/m1/s1
InChIKeyLSHWPBVPPDCSOU-FXDYGKIASA-N
MW483.54 g/mol
LogP5.64
Rot. Bonds5

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

N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 155424841) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID155424841
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC NameN-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(-c4ccc(F)cc4)noc3c2)C(c2ccccc2)[C@H]1NC(=O)C1CC1
InChIInChI=1S/C29H26FN3O3/c1-29(2)26(31-27(34)19-8-9-19)25(18-6-4-3-5-7-18)33(28(29)35)21-14-15-22-23(16-21)36-32-24(22)17-10-12-20(30)13-11-17/h3-7,10-16,19,25-26H,8-9H2,1-2H3,(H,31,34)/t25?,26-/m1/s1
InChIKeyLSHWPBVPPDCSOU-FXDYGKIASA-N
XLogP5.64
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide (CID 155424841) is N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is CC1(C)C(=O)N(c2ccc3c(-c4ccc(F)cc4)noc3c2)C(c2ccccc2)[C@H]1NC(=O)C1CC1.
What is the InChIKey of N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is LSHWPBVPPDCSOU-FXDYGKIASA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-29(2)26(31-27(34)19-8-9-19)25(18-6-4-3-5-7-18)33(28(29)35)21-14-15-22-23(16-21)36-32-24(22)17-10-12-20(30)13-11-17/h3-7,10-16,19,25-26H,8-9H2,1-2H3,(H,31,34)/t25?,26-/m1/s1.
What are the key properties of N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 483.54 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 155424841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).