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

C22H32F2N3O2+ — CID 23647723

IUPAC[(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H31F2N3O2/c1-14(20(25)22(29)27-11-10-18(24)13-27)15-6-8-19(9-7-15)26(2)21(28)16-4-3-5-17(23)12-16/h3-5,12,14-15,18-20H,6-11,13,25H2,1-2H3/p+1/t14-,15?,18-,19?,20-/m0/s1
InChIKeyIWHCXFRFGBWWJN-KWAIJXEHSA-O
MW408.51 g/mol
LogP2.27
Rot. Bonds5

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

[(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 23647723) has the molecular formula C22H32F2N3O2+ and a molecular weight of 408.51 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID23647723
Molecular FormulaC22H32F2N3O2+
Molecular Weight408.51 g/mol
Exact Mass408.25
IUPAC Name[(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H31F2N3O2/c1-14(20(25)22(29)27-11-10-18(24)13-27)15-6-8-19(9-7-15)26(2)21(28)16-4-3-5-17(23)12-16/h3-5,12,14-15,18-20H,6-11,13,25H2,1-2H3/p+1/t14-,15?,18-,19?,20-/m0/s1
InChIKeyIWHCXFRFGBWWJN-KWAIJXEHSA-O
XLogP2.27
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.27
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-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 23647723) is [(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is IWHCXFRFGBWWJN-KWAIJXEHSA-O. The full InChI is InChI=1S/C22H31F2N3O2/c1-14(20(25)22(29)27-11-10-18(24)13-27)15-6-8-19(9-7-15)26(2)21(28)16-4-3-5-17(23)12-16/h3-5,12,14-15,18-20H,6-11,13,25H2,1-2H3/p+1/t14-,15?,18-,19?,20-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 408.51 g/mol, XLogP of 2.27, 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-[(3-fluorobenzoyl)-methylamino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23647723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).