[1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C21H19ClF3NO — CID 11646866

IUPAC[1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2cccc(C(F)(F)F)c2)C1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H19ClF3NO/c22-18-6-4-16(5-7-18)20(9-10-20)19(27)26-11-8-15(13-26)14-2-1-3-17(12-14)21(23,24)25/h1-7,12,15H,8-11,13H2
InChIKeyBFGMRWDJHRHZRG-UHFFFAOYSA-N
MW393.84 g/mol
LogP5.41
Rot. Bonds3

About [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

[1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 11646866) has the molecular formula C21H19ClF3NO and a molecular weight of 393.84 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID11646866
Molecular FormulaC21H19ClF3NO
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name[1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2cccc(C(F)(F)F)c2)C1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H19ClF3NO/c22-18-6-4-16(5-7-18)20(9-10-20)19(27)26-11-8-15(13-26)14-2-1-3-17(12-14)21(23,24)25/h1-7,12,15H,8-11,13H2
InChIKeyBFGMRWDJHRHZRG-UHFFFAOYSA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.84
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 11646866) is [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(N1CCC(c2cccc(C(F)(F)F)c2)C1)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is BFGMRWDJHRHZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO/c22-18-6-4-16(5-7-18)20(9-10-20)19(27)26-11-8-15(13-26)14-2-1-3-17(12-14)21(23,24)25/h1-7,12,15H,8-11,13H2.
What are the key properties of [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
[1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 393.84 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11646866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).