N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide

C19H23F4N3O4S — CID 71711498

IUPACN-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide
SMILESCOC[C@H](CNCc1ccc([C@H](NS(C)(=O)=O)C(F)(F)F)cc1)Oc1ccc(F)cn1
InChIInChI=1S/C19H23F4N3O4S/c1-29-12-16(30-17-8-7-15(20)10-25-17)11-24-9-13-3-5-14(6-4-13)18(19(21,22)23)26-31(2,27)28/h3-8,10,16,18,24,26H,9,11-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyKENYFNAWURSYCI-WMZOPIPTSA-N
MW465.47 g/mol
LogP2.56
Rot. Bonds11

About N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide

N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide (PubChem CID 71711498) has the molecular formula C19H23F4N3O4S and a molecular weight of 465.47 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide
PubChem CID71711498
Molecular FormulaC19H23F4N3O4S
Molecular Weight465.47 g/mol
Exact Mass465.13
IUPAC NameN-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide
SMILESCOC[C@H](CNCc1ccc([C@H](NS(C)(=O)=O)C(F)(F)F)cc1)Oc1ccc(F)cn1
InChIInChI=1S/C19H23F4N3O4S/c1-29-12-16(30-17-8-7-15(20)10-25-17)11-24-9-13-3-5-14(6-4-13)18(19(21,22)23)26-31(2,27)28/h3-8,10,16,18,24,26H,9,11-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyKENYFNAWURSYCI-WMZOPIPTSA-N
XLogP2.56
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide (CID 71711498) is N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide is COC[C@H](CNCc1ccc([C@H](NS(C)(=O)=O)C(F)(F)F)cc1)Oc1ccc(F)cn1.
What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is KENYFNAWURSYCI-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H23F4N3O4S/c1-29-12-16(30-17-8-7-15(20)10-25-17)11-24-9-13-3-5-14(6-4-13)18(19(21,22)23)26-31(2,27)28/h3-8,10,16,18,24,26H,9,11-12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide?
N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 465.47 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 71711498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).