methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate

C24H27F3N4O3 — CID 24770890

IUPACmethyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(C)(C)CCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1cnn2C
InChIInChI=1S/C24H27F3N4O3/c1-23(2,21(32)34-4)11-10-15-12-17(24(25,26)27)9-8-16(15)13-28-22(33)30-19-6-5-7-20-18(19)14-29-31(20)3/h5-9,12,14H,10-11,13H2,1-4H3,(H2,28,30,33)
InChIKeyLWFRFFMUTIRMKF-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.05
Rot. Bonds7

About methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate

methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate (PubChem CID 24770890) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate
PubChem CID24770890
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Namemethyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(C)(C)CCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1cnn2C
InChIInChI=1S/C24H27F3N4O3/c1-23(2,21(32)34-4)11-10-15-12-17(24(25,26)27)9-8-16(15)13-28-22(33)30-19-6-5-7-20-18(19)14-29-31(20)3/h5-9,12,14H,10-11,13H2,1-4H3,(H2,28,30,33)
InChIKeyLWFRFFMUTIRMKF-UHFFFAOYSA-N
XLogP5.05
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate (CID 24770890) is methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate is COC(=O)C(C)(C)CCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1cnn2C.
What is the InChIKey of methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate?
The InChIKey is LWFRFFMUTIRMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-23(2,21(32)34-4)11-10-15-12-17(24(25,26)27)9-8-16(15)13-28-22(33)30-19-6-5-7-20-18(19)14-29-31(20)3/h5-9,12,14H,10-11,13H2,1-4H3,(H2,28,30,33).
What are the key properties of methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate?
methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate has a molecular weight of 476.50 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-[2-[[(1-methylindazol-4-yl)carbamoylamino]methyl]-5-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 24770890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).