N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide

C21H22F6N2O2 — CID 142070475

IUPACN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide
SMILESCNC(CNC=O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C)cc1
InChIInChI=1S/C21H22F6N2O2/c1-14-3-5-16(6-4-14)19(28-2,11-29-13-30)12-31-10-15-7-17(20(22,23)24)9-18(8-15)21(25,26)27/h3-9,13,28H,10-12H2,1-2H3,(H,29,30)
InChIKeyBUTAENRONCAWDL-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.41
Rot. Bonds9

About N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide (PubChem CID 142070475) has the molecular formula C21H22F6N2O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide.

Molecular Properties

Compound NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide
PubChem CID142070475
Molecular FormulaC21H22F6N2O2
Molecular Weight448.41 g/mol
Exact Mass448.16
IUPAC NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide
SMILESCNC(CNC=O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C)cc1
InChIInChI=1S/C21H22F6N2O2/c1-14-3-5-16(6-4-14)19(28-2,11-29-13-30)12-31-10-15-7-17(20(22,23)24)9-18(8-15)21(25,26)27/h3-9,13,28H,10-12H2,1-2H3,(H,29,30)
InChIKeyBUTAENRONCAWDL-UHFFFAOYSA-N
XLogP4.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
N-[3-methyl-5-(trifluoromethyl)phenyl]formamide
CID 58761830
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-2-formamido-N-methylpropanamide;N,N-dimethylpropan-1-amine
CID 142070507
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
CID 122475861
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-3-phenylbutanenitrile
CID 86602763
N-[3,5-bis(trifluoromethyl)phenyl]formamide
CID 11322837
[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-hydroxy-2-phenylpropyl] 2,2-dimethylpropanoate
CID 87870089
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
CID 87305491
(2S)-4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-ol
CID 11625637
4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-chloro-2-methylphenyl)butan-2-ol
CID 11510817
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 122475998
N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-phenylpiperidin-3-yl)ethyl]formamide
CID 57144282

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide?
The IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide (CID 142070475) is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide.
What is the SMILES notation for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide?
The canonical SMILES for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide is CNC(CNC=O)(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C)cc1.
What is the InChIKey of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide?
The InChIKey is BUTAENRONCAWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N2O2/c1-14-3-5-16(6-4-14)19(28-2,11-29-13-30)12-31-10-15-7-17(20(22,23)24)9-18(8-15)21(25,26)27/h3-9,13,28H,10-12H2,1-2H3,(H,29,30).
What are the key properties of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide?
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide has a molecular weight of 448.41 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(methylamino)-2-(4-methylphenyl)propyl]formamide is sourced from PubChem (CID 142070475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).