2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one

C23H24F6N2O3 — CID 11271797

IUPAC2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one
SMILESC[C@@H](O[C@H]1CN(C(=O)C(N)CO)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O3/c1-13(15-7-16(22(24,25)26)9-17(8-15)23(27,28)29)34-20-11-31(21(33)19(30)12-32)10-18(20)14-5-3-2-4-6-14/h2-9,13,18-20,32H,10-12,30H2,1H3/t13-,18-,19?,20+/m1/s1
InChIKeyNTESHRNVSXSPAD-YVKWDQTOSA-N
MW490.44 g/mol
LogP4.12
Rot. Bonds6

About 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one

2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 11271797) has the molecular formula C23H24F6N2O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one
PubChem CID11271797
Molecular FormulaC23H24F6N2O3
Molecular Weight490.44 g/mol
Exact Mass490.17
IUPAC Name2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one
SMILESC[C@@H](O[C@H]1CN(C(=O)C(N)CO)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N2O3/c1-13(15-7-16(22(24,25)26)9-17(8-15)23(27,28)29)34-20-11-31(21(33)19(30)12-32)10-18(20)14-5-3-2-4-6-14/h2-9,13,18-20,32H,10-12,30H2,1H3/t13-,18-,19?,20+/m1/s1
InChIKeyNTESHRNVSXSPAD-YVKWDQTOSA-N
XLogP4.12
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one (CID 11271797) is 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one is C[C@@H](O[C@H]1CN(C(=O)C(N)CO)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is NTESHRNVSXSPAD-YVKWDQTOSA-N. The full InChI is InChI=1S/C23H24F6N2O3/c1-13(15-7-16(22(24,25)26)9-17(8-15)23(27,28)29)34-20-11-31(21(33)19(30)12-32)10-18(20)14-5-3-2-4-6-14/h2-9,13,18-20,32H,10-12,30H2,1H3/t13-,18-,19?,20+/m1/s1.
What are the key properties of 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one?
2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 490.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 11271797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).