methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate

C23H27F3N4O5 — CID 11294904

IUPACmethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H27F3N4O5/c1-15-9-11-28-19(12-15)27-10-3-4-20(31)29-14-21(32)30-18(13-22(33)34-2)16-5-7-17(8-6-16)35-23(24,25)26/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3,(H,27,28)(H,29,31)(H,30,32)
InChIKeyHKTCMMIJYYGAST-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.02
Rot. Bonds12

About methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate

methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 11294904) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID11294904
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Namemethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H27F3N4O5/c1-15-9-11-28-19(12-15)27-10-3-4-20(31)29-14-21(32)30-18(13-22(33)34-2)16-5-7-17(8-6-16)35-23(24,25)26/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3,(H,27,28)(H,29,31)(H,30,32)
InChIKeyHKTCMMIJYYGAST-UHFFFAOYSA-N
XLogP3.02
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 11294904) is methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is HKTCMMIJYYGAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5/c1-15-9-11-28-19(12-15)27-10-3-4-20(31)29-14-21(32)30-18(13-22(33)34-2)16-5-7-17(8-6-16)35-23(24,25)26/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3,(H,27,28)(H,29,31)(H,30,32).
What are the key properties of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 496.49 g/mol, XLogP of 3.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 11294904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).