2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

C30H27F4N3O3 — CID 71695668

IUPAC2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(C(F)(F)F)c(F)c5)cn4c3)cc2)CC1
InChIInChI=1S/C30H27F4N3O3/c31-25-13-19(3-11-24(25)30(32,33)34)15-35-29(40)26-17-37-16-23(10-12-27(37)36-26)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(38)39/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,35,40)(H,38,39)
InChIKeyIOJILMJHOVFMJG-UHFFFAOYSA-N
MW553.56 g/mol
LogP6.84
Rot. Bonds7

About 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71695668) has the molecular formula C30H27F4N3O3 and a molecular weight of 553.56 g/mol. Its IUPAC name is 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71695668
Molecular FormulaC30H27F4N3O3
Molecular Weight553.56 g/mol
Exact Mass553.20
IUPAC Name2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(C(F)(F)F)c(F)c5)cn4c3)cc2)CC1
InChIInChI=1S/C30H27F4N3O3/c31-25-13-19(3-11-24(25)30(32,33)34)15-35-29(40)26-17-37-16-23(10-12-27(37)36-26)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(38)39/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,35,40)(H,38,39)
InChIKeyIOJILMJHOVFMJG-UHFFFAOYSA-N
XLogP6.84
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71695668) is 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(C(F)(F)F)c(F)c5)cn4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is IOJILMJHOVFMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N3O3/c31-25-13-19(3-11-24(25)30(32,33)34)15-35-29(40)26-17-37-16-23(10-12-27(37)36-26)22-8-6-21(7-9-22)20-4-1-18(2-5-20)14-28(38)39/h3,6-13,16-18,20H,1-2,4-5,14-15H2,(H,35,40)(H,38,39).
What are the key properties of 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 553.56 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71695668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).