N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline

C20H23F3N2O2 — CID 71718372

IUPACN-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1
InChIInChI=1S/C20H23F3N2O2/c1-25-10-9-17(13-25)27-19-11-15(5-8-18(19)20(21,22)23)24-12-14-3-6-16(26-2)7-4-14/h3-8,11,17,24H,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyXFKAKYFNZPOZED-KRWDZBQOSA-N
MW380.41 g/mol
LogP4.41
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline

N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline (PubChem CID 71718372) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
PubChem CID71718372
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
SMILESCOc1ccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1
InChIInChI=1S/C20H23F3N2O2/c1-25-10-9-17(13-25)27-19-11-15(5-8-18(19)20(21,22)23)24-12-14-3-6-16(26-2)7-4-14/h3-8,11,17,24H,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyXFKAKYFNZPOZED-KRWDZBQOSA-N
XLogP4.41
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline (CID 71718372) is N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline is COc1ccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The InChIKey is XFKAKYFNZPOZED-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-25-10-9-17(13-25)27-19-11-15(5-8-18(19)20(21,22)23)24-12-14-3-6-16(26-2)7-4-14/h3-8,11,17,24H,9-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline has a molecular weight of 380.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline is sourced from PubChem (CID 71718372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).