2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid

C31H35F4N5O7 — CID 20710844

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(C(F)(F)F)cc2F)cn1
InChIInChI=1S/C31H35F4N5O7/c1-29(2,3)47-28(45)39-30(4,5)27(44)37-22(16-46-15-18-9-7-6-8-10-18)25(41)38-23-14-40(17-36-23)24(26(42)43)20-12-11-19(13-21(20)32)31(33,34)35/h6-14,17,22,24H,15-16H2,1-5H3,(H,37,44)(H,38,41)(H,39,45)(H,42,43)
InChIKeyRWEQZGVGKVQFDL-UHFFFAOYSA-N
MW665.64 g/mol
LogP4.66
Rot. Bonds12

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid

2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid (PubChem CID 20710844) has the molecular formula C31H35F4N5O7 and a molecular weight of 665.64 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
PubChem CID20710844
Molecular FormulaC31H35F4N5O7
Molecular Weight665.64 g/mol
Exact Mass665.25
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(C(F)(F)F)cc2F)cn1
InChIInChI=1S/C31H35F4N5O7/c1-29(2,3)47-28(45)39-30(4,5)27(44)37-22(16-46-15-18-9-7-6-8-10-18)25(41)38-23-14-40(17-36-23)24(26(42)43)20-12-11-19(13-21(20)32)31(33,34)35/h6-14,17,22,24H,15-16H2,1-5H3,(H,37,44)(H,38,41)(H,39,45)(H,42,43)
InChIKeyRWEQZGVGKVQFDL-UHFFFAOYSA-N
XLogP4.66
TPSA160.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.64
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid (CID 20710844) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(C(F)(F)F)cc2F)cn1.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid?
The InChIKey is RWEQZGVGKVQFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O7/c1-29(2,3)47-28(45)39-30(4,5)27(44)37-22(16-46-15-18-9-7-6-8-10-18)25(41)38-23-14-40(17-36-23)24(26(42)43)20-12-11-19(13-21(20)32)31(33,34)35/h6-14,17,22,24H,15-16H2,1-5H3,(H,37,44)(H,38,41)(H,39,45)(H,42,43).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid has a molecular weight of 665.64 g/mol, XLogP of 4.66, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid is sourced from PubChem (CID 20710844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).