methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate

C22H25F6N5O4 — CID 118491570

IUPACmethyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C)cn1)NC(=O)C(NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C22H25F6N5O4/c1-11(2)17(18(34)31-16(19(35)37-4)8-15-9-33(3)10-29-15)32-20(36)30-14-6-12(21(23,24)25)5-13(7-14)22(26,27)28/h5-7,9-11,16-17H,8H2,1-4H3,(H,31,34)(H2,30,32,36)
InChIKeyXTYDRDGSHBFNRY-UHFFFAOYSA-N
MW537.46 g/mol
LogP3.50
Rot. Bonds8

About methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate

methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 118491570) has the molecular formula C22H25F6N5O4 and a molecular weight of 537.46 g/mol. Its IUPAC name is methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate
PubChem CID118491570
Molecular FormulaC22H25F6N5O4
Molecular Weight537.46 g/mol
Exact Mass537.18
IUPAC Namemethyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate
SMILESCOC(=O)C(Cc1cn(C)cn1)NC(=O)C(NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C22H25F6N5O4/c1-11(2)17(18(34)31-16(19(35)37-4)8-15-9-33(3)10-29-15)32-20(36)30-14-6-12(21(23,24)25)5-13(7-14)22(26,27)28/h5-7,9-11,16-17H,8H2,1-4H3,(H,31,34)(H2,30,32,36)
InChIKeyXTYDRDGSHBFNRY-UHFFFAOYSA-N
XLogP3.50
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate (CID 118491570) is methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate is COC(=O)C(Cc1cn(C)cn1)NC(=O)C(NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is XTYDRDGSHBFNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N5O4/c1-11(2)17(18(34)31-16(19(35)37-4)8-15-9-33(3)10-29-15)32-20(36)30-14-6-12(21(23,24)25)5-13(7-14)22(26,27)28/h5-7,9-11,16-17H,8H2,1-4H3,(H,31,34)(H2,30,32,36).
What are the key properties of methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate?
methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 537.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 118491570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).