[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone

C20H20F3NO3 — CID 118762871

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC[C@H]3CO)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H20F3NO3/c1-27-18-9-8-15(11-17(18)20(21,22)23)13-4-6-14(7-5-13)19(26)24-10-2-3-16(24)12-25/h4-9,11,16,25H,2-3,10,12H2,1H3/t16-/m0/s1
InChIKeyXSSZEIHBTUWKLW-INIZCTEOSA-N
MW379.38 g/mol
LogP3.98
Rot. Bonds4

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 118762871) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID118762871
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCC[C@H]3CO)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H20F3NO3/c1-27-18-9-8-15(11-17(18)20(21,22)23)13-4-6-14(7-5-13)19(26)24-10-2-3-16(24)12-25/h4-9,11,16,25H,2-3,10,12H2,1H3/t16-/m0/s1
InChIKeyXSSZEIHBTUWKLW-INIZCTEOSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone with MolForge

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Related Compounds

[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210005
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[2-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
CID 119064462
(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209973
(4-amino-3-methoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 104782453
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(2-methoxy-4-pyridinyl)naphthalen-2-yl]methanone
CID 175641852
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 94840195
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017314

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone (CID 118762871) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone is COc1ccc(-c2ccc(C(=O)N3CCC[C@H]3CO)cc2)cc1C(F)(F)F.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is XSSZEIHBTUWKLW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-27-18-9-8-15(11-17(18)20(21,22)23)13-4-6-14(7-5-13)19(26)24-10-2-3-16(24)12-25/h4-9,11,16,25H,2-3,10,12H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 379.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 118762871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).