[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone

C15H16F6N2O2 — CID 91774461

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1O
InChIInChI=1S/C15H16F6N2O2/c1-22(2)11-6-23(7-12(11)24)13(25)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h3-5,11-12,24H,6-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyUSYFSWCCVLMYRR-RYUDHWBXSA-N
MW370.29 g/mol
LogP2.47
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 91774461) has the molecular formula C15H16F6N2O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID91774461
Molecular FormulaC15H16F6N2O2
Molecular Weight370.29 g/mol
Exact Mass370.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1O
InChIInChI=1S/C15H16F6N2O2/c1-22(2)11-6-23(7-12(11)24)13(25)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h3-5,11-12,24H,6-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyUSYFSWCCVLMYRR-RYUDHWBXSA-N
XLogP2.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110107956
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 110107932
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 21061583
[3,5-bis(trifluoromethyl)phenyl]-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639568
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008
[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[3-(dimethylamino)phenyl]phenyl]methanone
CID 156608777
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584672
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 110108021
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120655536
4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 142799610
(4-aminoquinazolin-7-yl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 154746243

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone (CID 91774461) is [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone is CN(C)[C@H]1CN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1O.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is USYFSWCCVLMYRR-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16F6N2O2/c1-22(2)11-6-23(7-12(11)24)13(25)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h3-5,11-12,24H,6-7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 370.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 91774461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).