1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid

C37H31F2N3O3 — CID 86280704

IUPAC1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2cccc(-c3ccc(F)c(F)c3)c2)CCCC1
InChIInChI=1S/C37H31F2N3O3/c38-30-14-11-27(19-31(30)39)26-8-5-6-24(18-26)22-42-34-15-13-29(45-23-28-12-10-25-7-1-2-9-32(25)40-28)20-33(34)41-35(42)21-37(36(43)44)16-3-4-17-37/h1-2,5-15,18-20H,3-4,16-17,21-23H2,(H,43,44)
InChIKeyYLHOUWBGQFCCTD-UHFFFAOYSA-N
MW603.67 g/mol
LogP8.34
Rot. Bonds9

About 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid

1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 86280704) has the molecular formula C37H31F2N3O3 and a molecular weight of 603.67 g/mol. Its IUPAC name is 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID86280704
Molecular FormulaC37H31F2N3O3
Molecular Weight603.67 g/mol
Exact Mass603.23
IUPAC Name1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2cccc(-c3ccc(F)c(F)c3)c2)CCCC1
InChIInChI=1S/C37H31F2N3O3/c38-30-14-11-27(19-31(30)39)26-8-5-6-24(18-26)22-42-34-15-13-29(45-23-28-12-10-25-7-1-2-9-32(25)40-28)20-33(34)41-35(42)21-37(36(43)44)16-3-4-17-37/h1-2,5-15,18-20H,3-4,16-17,21-23H2,(H,43,44)
InChIKeyYLHOUWBGQFCCTD-UHFFFAOYSA-N
XLogP8.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid (CID 86280704) is 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nc3cc(OCc4ccc5ccccc5n4)ccc3n2Cc2cccc(-c3ccc(F)c(F)c3)c2)CCCC1.
What is the InChIKey of 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is YLHOUWBGQFCCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F2N3O3/c38-30-14-11-27(19-31(30)39)26-8-5-6-24(18-26)22-42-34-15-13-29(45-23-28-12-10-25-7-1-2-9-32(25)40-28)20-33(34)41-35(42)21-37(36(43)44)16-3-4-17-37/h1-2,5-15,18-20H,3-4,16-17,21-23H2,(H,43,44).
What are the key properties of 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 603.67 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[3-(3,4-difluorophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 86280704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).