[(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium

C24H30F2N3O+ — CID 91895753

IUPAC[(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CN1CCCC1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H29F2N3O/c25-20-9-7-18(8-10-20)17-3-5-19(6-4-17)22(16-28-12-1-2-13-28)23(27)24(30)29-14-11-21(26)15-29/h3-10,21-23H,1-2,11-16,27H2/p+1/t21-,22-,23-/m0/s1
InChIKeyVRYKBBROUKCHFK-VABKMULXSA-O
MW414.52 g/mol
LogP2.85
Rot. Bonds6

About [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium

[(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium (PubChem CID 91895753) has the molecular formula C24H30F2N3O+ and a molecular weight of 414.52 g/mol. Its IUPAC name is [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium
PubChem CID91895753
Molecular FormulaC24H30F2N3O+
Molecular Weight414.52 g/mol
Exact Mass414.24
IUPAC Name[(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CN1CCCC1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H29F2N3O/c25-20-9-7-18(8-10-20)17-3-5-19(6-4-17)22(16-28-12-1-2-13-28)23(27)24(30)29-14-11-21(26)15-29/h3-10,21-23H,1-2,11-16,27H2/p+1/t21-,22-,23-/m0/s1
InChIKeyVRYKBBROUKCHFK-VABKMULXSA-O
XLogP2.85
TPSA51.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium?
The IUPAC name of [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium (CID 91895753) is [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium.
What is the SMILES notation for [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium?
The canonical SMILES for [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium is [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CN1CCCC1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium?
The InChIKey is VRYKBBROUKCHFK-VABKMULXSA-O. The full InChI is InChI=1S/C24H29F2N3O/c25-20-9-7-18(8-10-20)17-3-5-19(6-4-17)22(16-28-12-1-2-13-28)23(27)24(30)29-14-11-21(26)15-29/h3-10,21-23H,1-2,11-16,27H2/p+1/t21-,22-,23-/m0/s1.
What are the key properties of [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium?
[(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium has a molecular weight of 414.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-4-pyrrolidin-1-ylbutan-2-yl]azanium is sourced from PubChem (CID 91895753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).