N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide

C16H21F6N3O2S — CID 72555529

IUPACN-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESNC(Cc1cc(F)ccc1F)C(F)CN1CCCC1CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H21F6N3O2S/c17-11-3-4-13(18)10(6-11)7-15(23)14(19)9-25-5-1-2-12(25)8-24-28(26,27)16(20,21)22/h3-4,6,12,14-15,24H,1-2,5,7-9,23H2
InChIKeyGMIDNYJTTUNMBN-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.08
Rot. Bonds8

About N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 72555529) has the molecular formula C16H21F6N3O2S and a molecular weight of 433.42 g/mol. Its IUPAC name is N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID72555529
Molecular FormulaC16H21F6N3O2S
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC NameN-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESNC(Cc1cc(F)ccc1F)C(F)CN1CCCC1CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H21F6N3O2S/c17-11-3-4-13(18)10(6-11)7-15(23)14(19)9-25-5-1-2-12(25)8-24-28(26,27)16(20,21)22/h3-4,6,12,14-15,24H,1-2,5,7-9,23H2
InChIKeyGMIDNYJTTUNMBN-UHFFFAOYSA-N
XLogP2.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 72555529) is N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide is NC(Cc1cc(F)ccc1F)C(F)CN1CCCC1CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is GMIDNYJTTUNMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F6N3O2S/c17-11-3-4-13(18)10(6-11)7-15(23)14(19)9-25-5-1-2-12(25)8-24-28(26,27)16(20,21)22/h3-4,6,12,14-15,24H,1-2,5,7-9,23H2.
What are the key properties of N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 433.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-amino-4-(2,5-difluorophenyl)-2-fluorobutyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 72555529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).