(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C18H19F3N2O2 — CID 100618388

IUPAC(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C18H19F3N2O2/c1-11-7-8-15(22(11)2)17(25)23-10-12(24)9-16(23)13-5-3-4-6-14(13)18(19,20)21/h3-8,12,16,24H,9-10H2,1-2H3/t12-,16+/m0/s1
InChIKeyXBLFRPCTLGSMOZ-BLLLJJGKSA-N
MW352.36 g/mol
LogP3.30
Rot. Bonds2

About (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 100618388) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID100618388
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)n1C
InChIInChI=1S/C18H19F3N2O2/c1-11-7-8-15(22(11)2)17(25)23-10-12(24)9-16(23)13-5-3-4-6-14(13)18(19,20)21/h3-8,12,16,24H,9-10H2,1-2H3/t12-,16+/m0/s1
InChIKeyXBLFRPCTLGSMOZ-BLLLJJGKSA-N
XLogP3.30
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 100618388) is (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)n1C.
What is the InChIKey of (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is XBLFRPCTLGSMOZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-11-7-8-15(22(11)2)17(25)23-10-12(24)9-16(23)13-5-3-4-6-14(13)18(19,20)21/h3-8,12,16,24H,9-10H2,1-2H3/t12-,16+/m0/s1.
What are the key properties of (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 352.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 100618388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).