[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone

C23H19ClF6N2O — CID 130454962

IUPAC[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone
SMILESO=C(N1CCN(c2cc(Cl)ccc2C(F)(F)F)CC1)C12CC1(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C23H19ClF6N2O/c24-16-5-6-17(23(28,29)30)18(11-16)31-7-9-32(10-8-31)19(33)21-12-20(21,13-21)14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2
InChIKeyUJJTZXJOZFTOJZ-UHFFFAOYSA-N
MW488.86 g/mol
LogP5.76
Rot. Bonds3

About [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone

[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone (PubChem CID 130454962) has the molecular formula C23H19ClF6N2O and a molecular weight of 488.86 g/mol. Its IUPAC name is [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone.

Molecular Properties

Compound Name[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone
PubChem CID130454962
Molecular FormulaC23H19ClF6N2O
Molecular Weight488.86 g/mol
Exact Mass488.11
IUPAC Name[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone
SMILESO=C(N1CCN(c2cc(Cl)ccc2C(F)(F)F)CC1)C12CC1(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C23H19ClF6N2O/c24-16-5-6-17(23(28,29)30)18(11-16)31-7-9-32(10-8-31)19(33)21-12-20(21,13-21)14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2
InChIKeyUJJTZXJOZFTOJZ-UHFFFAOYSA-N
XLogP5.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 137436681
1-[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methyl-3-(5-methylthiophen-2-yl)propan-1-one
CID 156514473
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
1-[4-[2,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 130471099
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone
CID 137436710
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[2,5-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 130454922
4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 40776448
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 130454993
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 2948026

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone?
The IUPAC name of [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone (CID 130454962) is [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone.
What is the SMILES notation for [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone?
The canonical SMILES for [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone is O=C(N1CCN(c2cc(Cl)ccc2C(F)(F)F)CC1)C12CC1(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone?
The InChIKey is UJJTZXJOZFTOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N2O/c24-16-5-6-17(23(28,29)30)18(11-16)31-7-9-32(10-8-31)19(33)21-12-20(21,13-21)14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2.
What are the key properties of [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone?
[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone has a molecular weight of 488.86 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.0]butanyl]methanone is sourced from PubChem (CID 130454962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).