[(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

C17H18F4N2O3 — CID 110876060

IUPAC[(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1C(=O)c1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C17H18F4N2O3/c18-13-9-14(16(25)22-4-6-26-7-5-22)23(10-13)15(24)11-2-1-3-12(8-11)17(19,20)21/h1-3,8,13-14H,4-7,9-10H2/t13-,14-/m0/s1
InChIKeyHJYSDQPLIOFBHS-KBPBESRZSA-N
MW374.33 g/mol
LogP2.12
Rot. Bonds2

About [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 110876060) has the molecular formula C17H18F4N2O3 and a molecular weight of 374.33 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID110876060
Molecular FormulaC17H18F4N2O3
Molecular Weight374.33 g/mol
Exact Mass374.13
IUPAC Name[(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1C(=O)c1cccc(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C17H18F4N2O3/c18-13-9-14(16(25)22-4-6-26-7-5-22)23(10-13)15(24)11-2-1-3-12(8-11)17(19,20)21/h1-3,8,13-14H,4-7,9-10H2/t13-,14-/m0/s1
InChIKeyHJYSDQPLIOFBHS-KBPBESRZSA-N
XLogP2.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 110876060) is [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1C[C@H](F)CN1C(=O)c1cccc(C(F)(F)F)c1)N1CCOCC1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is HJYSDQPLIOFBHS-KBPBESRZSA-N. The full InChI is InChI=1S/C17H18F4N2O3/c18-13-9-14(16(25)22-4-6-26-7-5-22)23(10-13)15(24)11-2-1-3-12(8-11)17(19,20)21/h1-3,8,13-14H,4-7,9-10H2/t13-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 374.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 110876060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).