2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid

C32H32F3N3O4 — CID 71696320

IUPAC2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(OC(F)(F)F)cc5)cn4c3)cc2)CC1
InChIInChI=1S/C32H32F3N3O4/c1-31(2,30(40)41)25-12-9-22(10-13-25)21-5-7-23(8-6-21)24-11-16-28-37-27(19-38(28)18-24)29(39)36-17-20-3-14-26(15-4-20)42-32(33,34)35/h3-8,11,14-16,18-19,22,25H,9-10,12-13,17H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyRPKLUOGFCCKPJK-UHFFFAOYSA-N
MW579.62 g/mol
LogP7.21
Rot. Bonds8

About 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid

2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid (PubChem CID 71696320) has the molecular formula C32H32F3N3O4 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid
PubChem CID71696320
Molecular FormulaC32H32F3N3O4
Molecular Weight579.62 g/mol
Exact Mass579.23
IUPAC Name2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(OC(F)(F)F)cc5)cn4c3)cc2)CC1
InChIInChI=1S/C32H32F3N3O4/c1-31(2,30(40)41)25-12-9-22(10-13-25)21-5-7-23(8-6-21)24-11-16-28-37-27(19-38(28)18-24)29(39)36-17-20-3-14-26(15-4-20)42-32(33,34)35/h3-8,11,14-16,18-19,22,25H,9-10,12-13,17H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyRPKLUOGFCCKPJK-UHFFFAOYSA-N
XLogP7.21
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid (CID 71696320) is 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid is CC(C)(C(=O)O)C1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5ccc(OC(F)(F)F)cc5)cn4c3)cc2)CC1.
What is the InChIKey of 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid?
The InChIKey is RPKLUOGFCCKPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4/c1-31(2,30(40)41)25-12-9-22(10-13-25)21-5-7-23(8-6-21)24-11-16-28-37-27(19-38(28)18-24)29(39)36-17-20-3-14-26(15-4-20)42-32(33,34)35/h3-8,11,14-16,18-19,22,25H,9-10,12-13,17H2,1-2H3,(H,36,39)(H,40,41).
What are the key properties of 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid?
2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid has a molecular weight of 579.62 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-[2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 71696320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).