2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid

C30H29F3N2O3 — CID 123224973

IUPAC2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid
SMILESCOc1cc(-c2ccc(C3CCCC(CC(=O)O)CC3)cc2)ccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C30H29F3N2O3/c1-38-27-16-22(11-13-24(27)29-34-25-14-12-23(30(31,32)33)17-26(25)35-29)21-9-7-20(8-10-21)19-4-2-3-18(5-6-19)15-28(36)37/h7-14,16-19H,2-6,15H2,1H3,(H,34,35)(H,36,37)
InChIKeyVLMCUGWPGSZFKY-UHFFFAOYSA-N
MW522.57 g/mol
LogP8.06
Rot. Bonds6

About 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid

2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid (PubChem CID 123224973) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid
PubChem CID123224973
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid
SMILESCOc1cc(-c2ccc(C3CCCC(CC(=O)O)CC3)cc2)ccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C30H29F3N2O3/c1-38-27-16-22(11-13-24(27)29-34-25-14-12-23(30(31,32)33)17-26(25)35-29)21-9-7-20(8-10-21)19-4-2-3-18(5-6-19)15-28(36)37/h7-14,16-19H,2-6,15H2,1H3,(H,34,35)(H,36,37)
InChIKeyVLMCUGWPGSZFKY-UHFFFAOYSA-N
XLogP8.06
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid (CID 123224973) is 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid is COc1cc(-c2ccc(C3CCCC(CC(=O)O)CC3)cc2)ccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid?
The InChIKey is VLMCUGWPGSZFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-38-27-16-22(11-13-24(27)29-34-25-14-12-23(30(31,32)33)17-26(25)35-29)21-9-7-20(8-10-21)19-4-2-3-18(5-6-19)15-28(36)37/h7-14,16-19H,2-6,15H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid?
2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid has a molecular weight of 522.57 g/mol, XLogP of 8.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid is sourced from PubChem (CID 123224973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).