2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine

C17H17F3N2 — CID 124677140

IUPAC2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(C[C@@H]2CNC[C@@H]2c2ccccc2)c1
InChIInChI=1S/C17H17F3N2/c18-17(19,20)14-6-7-22-15(9-14)8-13-10-21-11-16(13)12-4-2-1-3-5-12/h1-7,9,13,16,21H,8,10-11H2/t13-,16-/m1/s1
InChIKeyNNVOPQCGOLUTSQ-CZUORRHYSA-N
MW306.33 g/mol
LogP3.65
Rot. Bonds3

About 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine

2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine (PubChem CID 124677140) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine
PubChem CID124677140
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(C[C@@H]2CNC[C@@H]2c2ccccc2)c1
InChIInChI=1S/C17H17F3N2/c18-17(19,20)14-6-7-22-15(9-14)8-13-10-21-11-16(13)12-4-2-1-3-5-12/h1-7,9,13,16,21H,8,10-11H2/t13-,16-/m1/s1
InChIKeyNNVOPQCGOLUTSQ-CZUORRHYSA-N
XLogP3.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine (CID 124677140) is 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccnc(C[C@@H]2CNC[C@@H]2c2ccccc2)c1.
What is the InChIKey of 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine?
The InChIKey is NNVOPQCGOLUTSQ-CZUORRHYSA-N. The full InChI is InChI=1S/C17H17F3N2/c18-17(19,20)14-6-7-22-15(9-14)8-13-10-21-11-16(13)12-4-2-1-3-5-12/h1-7,9,13,16,21H,8,10-11H2/t13-,16-/m1/s1.
What are the key properties of 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine?
2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine has a molecular weight of 306.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-phenylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 124677140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).