[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone

C22H19ClF3N3O2 — CID 2742874

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone
SMILESCc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H19ClF3N3O2/c1-14-17(12-19(31-14)15-5-3-2-4-6-15)21(30)29-9-7-28(8-10-29)20-18(23)11-16(13-27-20)22(24,25)26/h2-6,11-13H,7-10H2,1H3
InChIKeySUDMWLIULJNSPZ-UHFFFAOYSA-N
MW449.86 g/mol
LogP5.28
Rot. Bonds3

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone (PubChem CID 2742874) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone
PubChem CID2742874
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone
SMILESCc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H19ClF3N3O2/c1-14-17(12-19(31-14)15-5-3-2-4-6-15)21(30)29-9-7-28(8-10-29)20-18(23)11-16(13-27-20)22(24,25)26/h2-6,11-13H,7-10H2,1H3
InChIKeySUDMWLIULJNSPZ-UHFFFAOYSA-N
XLogP5.28
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone (CID 2742874) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone is Cc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone?
The InChIKey is SUDMWLIULJNSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-14-17(12-19(31-14)15-5-3-2-4-6-15)21(30)29-9-7-28(8-10-29)20-18(23)11-16(13-27-20)22(24,25)26/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone has a molecular weight of 449.86 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-methyl-5-phenylfuran-3-yl)methanone is sourced from PubChem (CID 2742874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).