methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide

C19H23F3N2O5S — CID 166633388

IUPACmethanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide
SMILESCC(NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(N)=O.CS(=O)(=O)O
InChIInChI=1S/C18H19F3N2O2.CH4O3S/c1-12(17(22)24)23-11-10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)25-18(19,20)21;1-5(2,3)4/h2-9,12,23H,10-11H2,1H3,(H2,22,24);1H3,(H,2,3,4)
InChIKeyREMJFIPZCSJCGS-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.76
Rot. Bonds7

About methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide

methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide (PubChem CID 166633388) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide.

Molecular Properties

Compound Namemethanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide
PubChem CID166633388
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Namemethanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide
SMILESCC(NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(N)=O.CS(=O)(=O)O
InChIInChI=1S/C18H19F3N2O2.CH4O3S/c1-12(17(22)24)23-11-10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)25-18(19,20)21;1-5(2,3)4/h2-9,12,23H,10-11H2,1H3,(H2,22,24);1H3,(H,2,3,4)
InChIKeyREMJFIPZCSJCGS-UHFFFAOYSA-N
XLogP2.76
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155345859
4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfamoyl]benzamide
CID 87032752
4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111180341
N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528832
methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
CID 175034702
N-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 115576057
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 104512947
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide?
The IUPAC name of methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide (CID 166633388) is methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide.
What is the SMILES notation for methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide?
The canonical SMILES for methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide is CC(NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(N)=O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide?
The InChIKey is REMJFIPZCSJCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2.CH4O3S/c1-12(17(22)24)23-11-10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)25-18(19,20)21;1-5(2,3)4/h2-9,12,23H,10-11H2,1H3,(H2,22,24);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide?
methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide has a molecular weight of 448.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide is sourced from PubChem (CID 166633388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).