trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C31H27BrFN3O3 — CID 90414708

IUPACtrans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C31H27BrFN3O3/c32-21-11-9-20(26(33)15-21)17-36-29-14-13-23(39-18-22-12-10-19-5-1-4-8-27(19)34-22)16-28(29)35-30(36)24-6-2-3-7-25(24)31(37)38/h1,4-5,8-16,24-25H,2-3,6-7,17-18H2,(H,37,38)/t24-,25-/m0/s1
InChIKeyDQGVUJIWKQIWHH-DQEYMECFSA-N
MW588.48 g/mol
LogP7.47
Rot. Bonds7

About trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90414708) has the molecular formula C31H27BrFN3O3 and a molecular weight of 588.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90414708
Molecular FormulaC31H27BrFN3O3
Molecular Weight588.48 g/mol
Exact Mass587.12
IUPAC Nametrans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C31H27BrFN3O3/c32-21-11-9-20(26(33)15-21)17-36-29-14-13-23(39-18-22-12-10-19-5-1-4-8-27(19)34-22)16-28(29)35-30(36)24-6-2-3-7-25(24)31(37)38/h1,4-5,8-16,24-25H,2-3,6-7,17-18H2,(H,37,38)/t24-,25-/m0/s1
InChIKeyDQGVUJIWKQIWHH-DQEYMECFSA-N
XLogP7.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90414708) is trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1c1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1F.
What is the InChIKey of trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DQGVUJIWKQIWHH-DQEYMECFSA-N. The full InChI is InChI=1S/C31H27BrFN3O3/c32-21-11-9-20(26(33)15-21)17-36-29-14-13-23(39-18-22-12-10-19-5-1-4-8-27(19)34-22)16-28(29)35-30(36)24-6-2-3-7-25(24)31(37)38/h1,4-5,8-16,24-25H,2-3,6-7,17-18H2,(H,37,38)/t24-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 588.48 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[1-[(4-bromo-2-fluorophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90414708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).