2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

C46H34F6N8O6 — CID 160745589

IUPAC2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
SMILESO=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
InChIInChI=1S/2C23H17F3N4O3/c2*24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21/h2*1-10,13H,11-12H2,(H,29,33)(H,31,32)
InChIKeyRWDOLHYKVVZGIT-UHFFFAOYSA-N
MW908.82 g/mol
LogP8.44
Rot. Bonds12

About 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (PubChem CID 160745589) has the molecular formula C46H34F6N8O6 and a molecular weight of 908.82 g/mol. Its IUPAC name is 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
PubChem CID160745589
Molecular FormulaC46H34F6N8O6
Molecular Weight908.82 g/mol
Exact Mass908.25
IUPAC Name2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
SMILESO=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
InChIInChI=1S/2C23H17F3N4O3/c2*24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21/h2*1-10,13H,11-12H2,(H,29,33)(H,31,32)
InChIKeyRWDOLHYKVVZGIT-UHFFFAOYSA-N
XLogP8.44
TPSA193.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.82
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (CID 160745589) is 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.O=C(O)Cc1cnc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.
What is the InChIKey of 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
The InChIKey is RWDOLHYKVVZGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F3N4O3/c2*24-23(25,26)17-5-3-15(4-6-17)22(33)29-18-7-1-14(2-8-18)11-19-28-13-16(12-20(31)32)21-27-9-10-30(19)21/h2*1-10,13H,11-12H2,(H,29,33)(H,31,32).
What are the key properties of 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?
2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid has a molecular weight of 908.82 g/mol, XLogP of 8.44, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 160745589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).