[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone

C24H22ClF2N3O — CID 89265758

IUPAC[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
SMILESNc1ccc(N(Cc2ccccc2)[C@H]2CCN(C(=O)c3cc(F)cc(F)c3)C2)cc1Cl
InChIInChI=1S/C24H22ClF2N3O/c25-22-13-20(6-7-23(22)28)30(14-16-4-2-1-3-5-16)21-8-9-29(15-21)24(31)17-10-18(26)12-19(27)11-17/h1-7,10-13,21H,8-9,14-15,28H2/t21-/m0/s1
InChIKeyMBYODLVWHAPZHN-NRFANRHFSA-N
MW441.91 g/mol
LogP5.12
Rot. Bonds5

About [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone

[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone (PubChem CID 89265758) has the molecular formula C24H22ClF2N3O and a molecular weight of 441.91 g/mol. Its IUPAC name is [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
PubChem CID89265758
Molecular FormulaC24H22ClF2N3O
Molecular Weight441.91 g/mol
Exact Mass441.14
IUPAC Name[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
SMILESNc1ccc(N(Cc2ccccc2)[C@H]2CCN(C(=O)c3cc(F)cc(F)c3)C2)cc1Cl
InChIInChI=1S/C24H22ClF2N3O/c25-22-13-20(6-7-23(22)28)30(14-16-4-2-1-3-5-16)21-8-9-29(15-21)24(31)17-10-18(26)12-19(27)11-17/h1-7,10-13,21H,8-9,14-15,28H2/t21-/m0/s1
InChIKeyMBYODLVWHAPZHN-NRFANRHFSA-N
XLogP5.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone (CID 89265758) is [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone is Nc1ccc(N(Cc2ccccc2)[C@H]2CCN(C(=O)c3cc(F)cc(F)c3)C2)cc1Cl.
What is the InChIKey of [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is MBYODLVWHAPZHN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClF2N3O/c25-22-13-20(6-7-23(22)28)30(14-16-4-2-1-3-5-16)21-8-9-29(15-21)24(31)17-10-18(26)12-19(27)11-17/h1-7,10-13,21H,8-9,14-15,28H2/t21-/m0/s1.
What are the key properties of [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone?
[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 441.91 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 89265758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).