3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline

C17H19F3N2OS — CID 71720175

IUPAC3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCN1CC[C@H](Oc2cc(NCc3cccs3)ccc2C(F)(F)F)C1
InChIInChI=1S/C17H19F3N2OS/c1-22-7-6-13(11-22)23-16-9-12(4-5-15(16)17(18,19)20)21-10-14-3-2-8-24-14/h2-5,8-9,13,21H,6-7,10-11H2,1H3/t13-/m0/s1
InChIKeyYNHVGRQTPLHKSW-ZDUSSCGKSA-N
MW356.41 g/mol
LogP4.46
Rot. Bonds5

About 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline

3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 71720175) has the molecular formula C17H19F3N2OS and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID71720175
Molecular FormulaC17H19F3N2OS
Molecular Weight356.41 g/mol
Exact Mass356.12
IUPAC Name3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCN1CC[C@H](Oc2cc(NCc3cccs3)ccc2C(F)(F)F)C1
InChIInChI=1S/C17H19F3N2OS/c1-22-7-6-13(11-22)23-16-9-12(4-5-15(16)17(18,19)20)21-10-14-3-2-8-24-14/h2-5,8-9,13,21H,6-7,10-11H2,1H3/t13-/m0/s1
InChIKeyYNHVGRQTPLHKSW-ZDUSSCGKSA-N
XLogP4.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline (CID 71720175) is 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline is CN1CC[C@H](Oc2cc(NCc3cccs3)ccc2C(F)(F)F)C1.
What is the InChIKey of 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is YNHVGRQTPLHKSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F3N2OS/c1-22-7-6-13(11-22)23-16-9-12(4-5-15(16)17(18,19)20)21-10-14-3-2-8-24-14/h2-5,8-9,13,21H,6-7,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline?
3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 356.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-methylpyrrolidin-3-yl]oxy-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 71720175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).