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

C30H28F3N3O4 — CID 71696643

IUPAC2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5cccc(OC(F)(F)F)c5)cn4c3)cc2)CC1
InChIInChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-3-1-2-20(14-25)16-34-29(39)26-18-36-17-24(12-13-27(36)35-26)23-10-8-22(9-11-23)21-6-4-19(5-7-21)15-28(37)38/h1-3,8-14,17-19,21H,4-7,15-16H2,(H,34,39)(H,37,38)
InChIKeyHHJWXGUIXJLXSX-UHFFFAOYSA-N
MW551.57 g/mol
LogP6.58
Rot. Bonds8

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

2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696643) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696643
Molecular FormulaC30H28F3N3O4
Molecular Weight551.57 g/mol
Exact Mass551.20
IUPAC Name2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5cccc(OC(F)(F)F)c5)cn4c3)cc2)CC1
InChIInChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-3-1-2-20(14-25)16-34-29(39)26-18-36-17-24(12-13-27(36)35-26)23-10-8-22(9-11-23)21-6-4-19(5-7-21)15-28(37)38/h1-3,8-14,17-19,21H,4-7,15-16H2,(H,34,39)(H,37,38)
InChIKeyHHJWXGUIXJLXSX-UHFFFAOYSA-N
XLogP6.58
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71696643) is 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4nc(C(=O)NCc5cccc(OC(F)(F)F)c5)cn4c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is HHJWXGUIXJLXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-3-1-2-20(14-25)16-34-29(39)26-18-36-17-24(12-13-27(36)35-26)23-10-8-22(9-11-23)21-6-4-19(5-7-21)15-28(37)38/h1-3,8-14,17-19,21H,4-7,15-16H2,(H,34,39)(H,37,38).
What are the key properties of 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 551.57 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).