cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate

C25H26ClF3N4O5 — CID 67038950

IUPACcyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCc1c(C(=O)C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)n(C(N)=O)c1C(=O)OCC1CC1
InChIInChI=1S/C25H26ClF3N4O5/c1-13-19(14(2)33(24(30)37)20(13)23(36)38-12-15-3-4-15)21(34)22(35)32-9-7-31(8-10-32)16-5-6-18(26)17(11-16)25(27,28)29/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H2,30,37)
InChIKeyICIJSKYKTAHHBM-UHFFFAOYSA-N
MW554.95 g/mol
LogP3.80
Rot. Bonds6

About cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate

cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 67038950) has the molecular formula C25H26ClF3N4O5 and a molecular weight of 554.95 g/mol. Its IUPAC name is cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID67038950
Molecular FormulaC25H26ClF3N4O5
Molecular Weight554.95 g/mol
Exact Mass554.15
IUPAC Namecyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCc1c(C(=O)C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)n(C(N)=O)c1C(=O)OCC1CC1
InChIInChI=1S/C25H26ClF3N4O5/c1-13-19(14(2)33(24(30)37)20(13)23(36)38-12-15-3-4-15)21(34)22(35)32-9-7-31(8-10-32)16-5-6-18(26)17(11-16)25(27,28)29/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H2,30,37)
InChIKeyICIJSKYKTAHHBM-UHFFFAOYSA-N
XLogP3.80
TPSA114.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 67038950) is cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate is Cc1c(C(=O)C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)n(C(N)=O)c1C(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is ICIJSKYKTAHHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O5/c1-13-19(14(2)33(24(30)37)20(13)23(36)38-12-15-3-4-15)21(34)22(35)32-9-7-31(8-10-32)16-5-6-18(26)17(11-16)25(27,28)29/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H2,30,37).
What are the key properties of cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate?
cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 554.95 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-carbamoyl-4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-oxoacetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 67038950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).