N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C24H24ClF3N6O2 — CID 59548818

IUPACN-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C24H24ClF3N6O2/c1-15-10-16(2)34(31-15)14-21(35)32-6-8-33(9-7-32)22-20(12-19(25)13-29-22)30-23(36)17-4-3-5-18(11-17)24(26,27)28/h3-5,10-13H,6-9,14H2,1-2H3,(H,30,36)
InChIKeyUVJMCLXBVPOOTM-UHFFFAOYSA-N
MW520.94 g/mol
LogP4.17
Rot. Bonds5

About N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 59548818) has the molecular formula C24H24ClF3N6O2 and a molecular weight of 520.94 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID59548818
Molecular FormulaC24H24ClF3N6O2
Molecular Weight520.94 g/mol
Exact Mass520.16
IUPAC NameN-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C24H24ClF3N6O2/c1-15-10-16(2)34(31-15)14-21(35)32-6-8-33(9-7-32)22-20(12-19(25)13-29-22)30-23(36)17-4-3-5-18(11-17)24(26,27)28/h3-5,10-13H,6-9,14H2,1-2H3,(H,30,36)
InChIKeyUVJMCLXBVPOOTM-UHFFFAOYSA-N
XLogP4.17
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.94
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 59548818) is N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UVJMCLXBVPOOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2/c1-15-10-16(2)34(31-15)14-21(35)32-6-8-33(9-7-32)22-20(12-19(25)13-29-22)30-23(36)17-4-3-5-18(11-17)24(26,27)28/h3-5,10-13H,6-9,14H2,1-2H3,(H,30,36).
What are the key properties of N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 520.94 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59548818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).