4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C24H20F6N4O4 — CID 129030661

IUPAC4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc([C@H](CO)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C24H20F6N4O4/c25-23(26,27)16-3-1-2-13(10-16)11-33-8-9-34-21(33)18(19(32-34)24(28,29)30)20(36)31-17(12-35)14-4-6-15(7-5-14)22(37)38/h1-7,10,17,35H,8-9,11-12H2,(H,31,36)(H,37,38)/t17-/m0/s1
InChIKeyFSXCPFGNYDFPPY-KRWDZBQOSA-N
MW542.44 g/mol
LogP4.10
Rot. Bonds7

About 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030661) has the molecular formula C24H20F6N4O4 and a molecular weight of 542.44 g/mol. Its IUPAC name is 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030661
Molecular FormulaC24H20F6N4O4
Molecular Weight542.44 g/mol
Exact Mass542.14
IUPAC Name4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc([C@H](CO)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C24H20F6N4O4/c25-23(26,27)16-3-1-2-13(10-16)11-33-8-9-34-21(33)18(19(32-34)24(28,29)30)20(36)31-17(12-35)14-4-6-15(7-5-14)22(37)38/h1-7,10,17,35H,8-9,11-12H2,(H,31,36)(H,37,38)/t17-/m0/s1
InChIKeyFSXCPFGNYDFPPY-KRWDZBQOSA-N
XLogP4.10
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030661) is 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is O=C(O)c1ccc([C@H](CO)NC(=O)c2c(C(F)(F)F)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)cc1.
What is the InChIKey of 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is FSXCPFGNYDFPPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20F6N4O4/c25-23(26,27)16-3-1-2-13(10-16)11-33-8-9-34-21(33)18(19(32-34)24(28,29)30)20(36)31-17(12-35)14-4-6-15(7-5-14)22(37)38/h1-7,10,17,35H,8-9,11-12H2,(H,31,36)(H,37,38)/t17-/m0/s1.
What are the key properties of 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 542.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).