ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate

C22H23F6N3O3 — CID 89310785

IUPACethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
SMILESCCOC(=O)C(NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(C)C
InChIInChI=1S/C22H23F6N3O3/c1-4-34-19(32)16(12(2)3)30-20(33)31-17(13-7-9-14(10-8-13)21(23,24)25)18-15(22(26,27)28)6-5-11-29-18/h5-12,16-17H,4H2,1-3H3,(H2,30,31,33)
InChIKeyNYTGJWWPCAFAKF-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.10
Rot. Bonds7

About ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate

ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate (PubChem CID 89310785) has the molecular formula C22H23F6N3O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
PubChem CID89310785
Molecular FormulaC22H23F6N3O3
Molecular Weight491.43 g/mol
Exact Mass491.16
IUPAC Nameethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
SMILESCCOC(=O)C(NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(C)C
InChIInChI=1S/C22H23F6N3O3/c1-4-34-19(32)16(12(2)3)30-20(33)31-17(13-7-9-14(10-8-13)21(23,24)25)18-15(22(26,27)28)6-5-11-29-18/h5-12,16-17H,4H2,1-3H3,(H2,30,31,33)
InChIKeyNYTGJWWPCAFAKF-UHFFFAOYSA-N
XLogP5.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate (CID 89310785) is ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate is CCOC(=O)C(NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
The InChIKey is NYTGJWWPCAFAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O3/c1-4-34-19(32)16(12(2)3)30-20(33)31-17(13-7-9-14(10-8-13)21(23,24)25)18-15(22(26,27)28)6-5-11-29-18/h5-12,16-17H,4H2,1-3H3,(H2,30,31,33).
What are the key properties of ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate?
ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate has a molecular weight of 491.43 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate is sourced from PubChem (CID 89310785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).