[(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C22H26F2N3O2+ — CID 23647702

IUPAC[(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25F2N3O2/c1-14(20(25)22(29)27-12-11-18(24)13-27)15-5-9-19(10-6-15)26(2)21(28)16-3-7-17(23)8-4-16/h3-10,14,18,20H,11-13,25H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyHYZRKRKVRQTWCT-DCPHZVHLSA-O
MW402.47 g/mol
LogP2.39
Rot. Bonds5

About [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 23647702) has the molecular formula C22H26F2N3O2+ and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID23647702
Molecular FormulaC22H26F2N3O2+
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name[(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H25F2N3O2/c1-14(20(25)22(29)27-12-11-18(24)13-27)15-5-9-19(10-6-15)26(2)21(28)16-3-7-17(23)8-4-16/h3-10,14,18,20H,11-13,25H2,1-2H3/p+1/t14-,18-,20-/m0/s1
InChIKeyHYZRKRKVRQTWCT-DCPHZVHLSA-O
XLogP2.39
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 23647702) is [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is HYZRKRKVRQTWCT-DCPHZVHLSA-O. The full InChI is InChI=1S/C22H25F2N3O2/c1-14(20(25)22(29)27-12-11-18(24)13-27)15-5-9-19(10-6-15)26(2)21(28)16-3-7-17(23)8-4-16/h3-10,14,18,20H,11-13,25H2,1-2H3/p+1/t14-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 402.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23647702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).