1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one

C21H23F3N2O — CID 56503062

IUPAC1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCC(Nc2ccccc2)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O/c1-15(16-7-9-17(10-8-16)21(22,23)24)13-20(27)26-12-11-19(14-26)25-18-5-3-2-4-6-18/h2-10,15,19,25H,11-14H2,1H3
InChIKeyIYJUNEVJYMLWRR-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.91
Rot. Bonds5

About 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one

1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 56503062) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID56503062
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCC(Nc2ccccc2)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O/c1-15(16-7-9-17(10-8-16)21(22,23)24)13-20(27)26-12-11-19(14-26)25-18-5-3-2-4-6-18/h2-10,15,19,25H,11-14H2,1H3
InChIKeyIYJUNEVJYMLWRR-UHFFFAOYSA-N
XLogP4.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 119623905
4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
2-[(2S)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124688467
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56580901

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one (CID 56503062) is 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one is CC(CC(=O)N1CCC(Nc2ccccc2)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is IYJUNEVJYMLWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-15(16-7-9-17(10-8-16)21(22,23)24)13-20(27)26-12-11-19(14-26)25-18-5-3-2-4-6-18/h2-10,15,19,25H,11-14H2,1H3.
What are the key properties of 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one?
1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 376.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 56503062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).