[4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone

C25H22F3N3O2 — CID 122189050

IUPAC[4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)c1
InChIInChI=1S/C25H22F3N3O2/c1-17-9-10-29-22(15-17)18-5-7-19(8-6-18)23(32)30-11-13-31(14-12-30)24(33)20-3-2-4-21(16-20)25(26,27)28/h2-10,15-16H,11-14H2,1H3
InChIKeyBJBTYWHXCARYTA-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.67
Rot. Bonds3

About [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone

[4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (PubChem CID 122189050) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
PubChem CID122189050
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name[4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)c1
InChIInChI=1S/C25H22F3N3O2/c1-17-9-10-29-22(15-17)18-5-7-19(8-6-18)23(32)30-11-13-31(14-12-30)24(33)20-3-2-4-21(16-20)25(26,27)28/h2-10,15-16H,11-14H2,1H3
InChIKeyBJBTYWHXCARYTA-UHFFFAOYSA-N
XLogP4.67
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (CID 122189050) is [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)c1.
What is the InChIKey of [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is BJBTYWHXCARYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-17-9-10-29-22(15-17)18-5-7-19(8-6-18)23(32)30-11-13-31(14-12-30)24(33)20-3-2-4-21(16-20)25(26,27)28/h2-10,15-16H,11-14H2,1H3.
What are the key properties of [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
[4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 453.46 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-2-pyridinyl)phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 122189050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).