1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone

C20H23F6NO2 — CID 58381286

IUPAC1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)C[C@H]1COCC[C@@H]1N1CCCC1
InChIInChI=1S/C20H23F6NO2/c1-12-8-14(19(21,22)23)10-15(20(24,25)26)18(12)17(28)9-13-11-29-7-4-16(13)27-5-2-3-6-27/h8,10,13,16H,2-7,9,11H2,1H3/t13-,16-/m0/s1
InChIKeyKIEUEUXRWPSMDL-BBRMVZONSA-N
MW423.40 g/mol
LogP5.11
Rot. Bonds4

About 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone

1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone (PubChem CID 58381286) has the molecular formula C20H23F6NO2 and a molecular weight of 423.40 g/mol. Its IUPAC name is 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
PubChem CID58381286
Molecular FormulaC20H23F6NO2
Molecular Weight423.40 g/mol
Exact Mass423.16
IUPAC Name1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)C[C@H]1COCC[C@@H]1N1CCCC1
InChIInChI=1S/C20H23F6NO2/c1-12-8-14(19(21,22)23)10-15(20(24,25)26)18(12)17(28)9-13-11-29-7-4-16(13)27-5-2-3-6-27/h8,10,13,16H,2-7,9,11H2,1H3/t13-,16-/m0/s1
InChIKeyKIEUEUXRWPSMDL-BBRMVZONSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone (CID 58381286) is 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone is Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)C[C@H]1COCC[C@@H]1N1CCCC1.
What is the InChIKey of 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The InChIKey is KIEUEUXRWPSMDL-BBRMVZONSA-N. The full InChI is InChI=1S/C20H23F6NO2/c1-12-8-14(19(21,22)23)10-15(20(24,25)26)18(12)17(28)9-13-11-29-7-4-16(13)27-5-2-3-6-27/h8,10,13,16H,2-7,9,11H2,1H3/t13-,16-/m0/s1.
What are the key properties of 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone has a molecular weight of 423.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]ethanone is sourced from PubChem (CID 58381286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).