[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium

C19H21F2N2O+ — CID 91895750

IUPAC[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
SMILES[NH3+][C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H20F2N2O/c20-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-18(22)19(24)23-10-9-17(21)12-23/h1-8,17-18H,9-12,22H2/p+1/t17-,18-/m0/s1
InChIKeyOYPDMOQAKAYUDA-ROUUACIJSA-O
MW331.39 g/mol
LogP2.22
Rot. Bonds4

About [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium

[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium (PubChem CID 91895750) has the molecular formula C19H21F2N2O+ and a molecular weight of 331.39 g/mol. Its IUPAC name is [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
PubChem CID91895750
Molecular FormulaC19H21F2N2O+
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
SMILES[NH3+][C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H20F2N2O/c20-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-18(22)19(24)23-10-9-17(21)12-23/h1-8,17-18H,9-12,22H2/p+1/t17-,18-/m0/s1
InChIKeyOYPDMOQAKAYUDA-ROUUACIJSA-O
XLogP2.22
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium (CID 91895750) is [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium is [NH3+][C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium?
The InChIKey is OYPDMOQAKAYUDA-ROUUACIJSA-O. The full InChI is InChI=1S/C19H20F2N2O/c20-16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-18(22)19(24)23-10-9-17(21)12-23/h1-8,17-18H,9-12,22H2/p+1/t17-,18-/m0/s1.
What are the key properties of [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium?
[(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium has a molecular weight of 331.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 91895750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).