N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide

C18H22F3N3O3S — CID 123914421

IUPACN-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide
SMILESCC(CNCc1ccc(C(NS(C)(=O)=O)C(F)(F)F)cc1)Oc1cccnc1
InChIInChI=1S/C18H22F3N3O3S/c1-13(27-16-4-3-9-22-12-16)10-23-11-14-5-7-15(8-6-14)17(18(19,20)21)24-28(2,25)26/h3-9,12-13,17,23-24H,10-11H2,1-2H3
InChIKeyVGNTYTBKTAFPMT-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.79
Rot. Bonds9

About N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide

N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide (PubChem CID 123914421) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide
PubChem CID123914421
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC NameN-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide
SMILESCC(CNCc1ccc(C(NS(C)(=O)=O)C(F)(F)F)cc1)Oc1cccnc1
InChIInChI=1S/C18H22F3N3O3S/c1-13(27-16-4-3-9-22-12-16)10-23-11-14-5-7-15(8-6-14)17(18(19,20)21)24-28(2,25)26/h3-9,12-13,17,23-24H,10-11H2,1-2H3
InChIKeyVGNTYTBKTAFPMT-UHFFFAOYSA-N
XLogP2.79
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2,2,2-trifluoro-1-[4-[[[(2S)-2-[(5-fluoro-2-pyridinyl)oxy]-3-methoxypropyl]amino]methyl]phenyl]ethyl]methanesulfonamide
CID 71711498
N-[[4-[(2-phenoxypropylamino)methyl]phenyl]methyl]methanesulfonamide
CID 123528234
(2S)-N-(benzylsulfamoyl)-2-pyridin-3-yloxypropan-1-amine
CID 95399042
N-(benzylsulfamoyl)-2-pyridin-3-yloxypropan-1-amine
CID 56861099
2-(4-methoxyphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine
CID 54803190
N-(3-methoxypropyl)-2-pyridin-3-yloxypropan-1-amine
CID 62583823
N-[(2R)-2-pyridin-3-yloxypropyl]pentan-3-amine
CID 94497598
2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine
CID 54803196
N-pyrazin-2-yl-2-[[(2S)-2-pyridin-3-yloxypropyl]amino]acetamide
CID 95131886
N-(2-pyridin-3-yloxypropyl)pentan-2-amine
CID 62583825
5-ethyl-N-(2-pyridin-3-yloxypropyl)pyrimidin-2-amine
CID 72937788
N-[[4-(difluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
CID 3823851

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide (CID 123914421) is N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide is CC(CNCc1ccc(C(NS(C)(=O)=O)C(F)(F)F)cc1)Oc1cccnc1.
What is the InChIKey of N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is VGNTYTBKTAFPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-13(27-16-4-3-9-22-12-16)10-23-11-14-5-7-15(8-6-14)17(18(19,20)21)24-28(2,25)26/h3-9,12-13,17,23-24H,10-11H2,1-2H3.
What are the key properties of N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide?
N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 417.45 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-[4-[(2-pyridin-3-yloxypropylamino)methyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 123914421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).