1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one

C23H21F9N2O — CID 130471099

IUPAC1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCN(c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F9N2O/c1-14(15-2-4-16(5-3-15)21(24,25)26)12-20(35)34-10-8-33(9-11-34)19-13-17(22(27,28)29)6-7-18(19)23(30,31)32/h2-7,13-14H,8-12H2,1H3
InChIKeyFYGOVIBDZNSZFJ-UHFFFAOYSA-N
MW512.42 g/mol
LogP6.59
Rot. Bonds4

About 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one

1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 130471099) has the molecular formula C23H21F9N2O and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID130471099
Molecular FormulaC23H21F9N2O
Molecular Weight512.42 g/mol
Exact Mass512.15
IUPAC Name1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCN(c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F9N2O/c1-14(15-2-4-16(5-3-15)21(24,25)26)12-20(35)34-10-8-33(9-11-34)19-13-17(22(27,28)29)6-7-18(19)23(30,31)32/h2-7,13-14H,8-12H2,1H3
InChIKeyFYGOVIBDZNSZFJ-UHFFFAOYSA-N
XLogP6.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
4-[(3R)-3-[4-(trifluoromethyl)phenyl]butanoyl]piperazin-2-one
CID 94677270
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-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110297247
1-(3-anilinopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 56503062
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 167442970
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one (CID 130471099) is 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one is CC(CC(=O)N1CCN(c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is FYGOVIBDZNSZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F9N2O/c1-14(15-2-4-16(5-3-15)21(24,25)26)12-20(35)34-10-8-33(9-11-34)19-13-17(22(27,28)29)6-7-18(19)23(30,31)32/h2-7,13-14H,8-12H2,1H3.
What are the key properties of 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 512.42 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 130471099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).