[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C28H35F3N2O5 — CID 71587762

IUPAC[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N2O3.C2HF3O2/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27;3-2(4,5)1(6)7/h6-13,20-21H,3-5,14-19H2,1-2H3;(H,6,7)/t20-,21-;/m1./s1
InChIKeyOHBFCJRSEWUPBT-MUCZFFFMSA-N
MW536.59 g/mol
LogP5.10
Rot. Bonds7

About [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 71587762) has the molecular formula C28H35F3N2O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID71587762
Molecular FormulaC28H35F3N2O5
Molecular Weight536.59 g/mol
Exact Mass536.25
IUPAC Name[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N2O3.C2HF3O2/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27;3-2(4,5)1(6)7/h6-13,20-21H,3-5,14-19H2,1-2H3;(H,6,7)/t20-,21-;/m1./s1
InChIKeyOHBFCJRSEWUPBT-MUCZFFFMSA-N
XLogP5.10
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 71587762) is [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OHBFCJRSEWUPBT-MUCZFFFMSA-N. The full InChI is InChI=1S/C26H34N2O3.C2HF3O2/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27;3-2(4,5)1(6)7/h6-13,20-21H,3-5,14-19H2,1-2H3;(H,6,7)/t20-,21-;/m1./s1.
What are the key properties of [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 536.59 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71587762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).