[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C14H17F3N2O2 — CID 110107956

IUPAC[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]1O
InChIInChI=1S/C14H17F3N2O2/c1-18(2)11-7-19(8-12(11)20)13(21)9-3-5-10(6-4-9)14(15,16)17/h3-6,11-12,20H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyCWLYDNKNCOGKGQ-VXGBXAGGSA-N
MW302.30 g/mol
LogP1.45
Rot. Bonds2

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

[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 110107956) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID110107956
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]1O
InChIInChI=1S/C14H17F3N2O2/c1-18(2)11-7-19(8-12(11)20)13(21)9-3-5-10(6-4-9)14(15,16)17/h3-6,11-12,20H,7-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyCWLYDNKNCOGKGQ-VXGBXAGGSA-N
XLogP1.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91774461
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 110107932
[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 73440059
[(2S)-2-methylmorpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51710382
[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113078761
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 110107956) is [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CN(C)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CWLYDNKNCOGKGQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-18(2)11-7-19(8-12(11)20)13(21)9-3-5-10(6-4-9)14(15,16)17/h3-6,11-12,20H,7-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 302.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 110107956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).