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

C22H25F6NO2 — CID 58381258

IUPAC1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H25F6NO2/c23-21(24,25)15-10-16(13-3-4-13)20(17(11-15)22(26,27)28)19(30)9-14-12-31-8-5-18(14)29-6-1-2-7-29/h10-11,13-14,18H,1-9,12H2/t14-,18-/m1/s1
InChIKeyZYCWNOPISHZIGK-RDTXWAMCSA-N
MW449.44 g/mol
LogP5.68
Rot. Bonds5

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

1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone (PubChem CID 58381258) has the molecular formula C22H25F6NO2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
PubChem CID58381258
Molecular FormulaC22H25F6NO2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
SMILESO=C(C[C@@H]1COCC[C@H]1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H25F6NO2/c23-21(24,25)15-10-16(13-3-4-13)20(17(11-15)22(26,27)28)19(30)9-14-12-31-8-5-18(14)29-6-1-2-7-29/h10-11,13-14,18H,1-9,12H2/t14-,18-/m1/s1
InChIKeyZYCWNOPISHZIGK-RDTXWAMCSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The IUPAC name of 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone (CID 58381258) is 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone.
What is the SMILES notation for 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The canonical SMILES for 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone is O=C(C[C@@H]1COCC[C@H]1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
The InChIKey is ZYCWNOPISHZIGK-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H25F6NO2/c23-21(24,25)15-10-16(13-3-4-13)20(17(11-15)22(26,27)28)19(30)9-14-12-31-8-5-18(14)29-6-1-2-7-29/h10-11,13-14,18H,1-9,12H2/t14-,18-/m1/s1.
What are the key properties of 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone?
1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone has a molecular weight of 449.44 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-4,6-bis(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone is sourced from PubChem (CID 58381258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).