cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C33H36F3N5O3 — CID 90410957

IUPACcis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(C(F)(F)F)CC5)cc4)c3c2)cn1
InChIInChI=1S/C33H36F3N5O3/c1-21-17-38-24(18-37-21)20-44-26-10-11-29-30(16-26)41(31(39-29)27-4-2-3-5-28(27)32(42)43)19-22-6-8-25(9-7-22)40-14-12-23(13-15-40)33(34,35)36/h6-11,16-18,23,27-28H,2-5,12-15,19-20H2,1H3,(H,42,43)/t27-,28+/m0/s1
InChIKeyKVWMUANZRHECDQ-WUFINQPMSA-N
MW607.68 g/mol
LogP6.90
Rot. Bonds8

About cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410957) has the molecular formula C33H36F3N5O3 and a molecular weight of 607.68 g/mol. Its IUPAC name is cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90410957
Molecular FormulaC33H36F3N5O3
Molecular Weight607.68 g/mol
Exact Mass607.28
IUPAC Namecis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(C(F)(F)F)CC5)cc4)c3c2)cn1
InChIInChI=1S/C33H36F3N5O3/c1-21-17-38-24(18-37-21)20-44-26-10-11-29-30(16-26)41(31(39-29)27-4-2-3-5-28(27)32(42)43)19-22-6-8-25(9-7-22)40-14-12-23(13-15-40)33(34,35)36/h6-11,16-18,23,27-28H,2-5,12-15,19-20H2,1H3,(H,42,43)/t27-,28+/m0/s1
InChIKeyKVWMUANZRHECDQ-WUFINQPMSA-N
XLogP6.90
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410957) is cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(C(F)(F)F)CC5)cc4)c3c2)cn1.
What is the InChIKey of cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KVWMUANZRHECDQ-WUFINQPMSA-N. The full InChI is InChI=1S/C33H36F3N5O3/c1-21-17-38-24(18-37-21)20-44-26-10-11-29-30(16-26)41(31(39-29)27-4-2-3-5-28(27)32(42)43)19-22-6-8-25(9-7-22)40-14-12-23(13-15-40)33(34,35)36/h6-11,16-18,23,27-28H,2-5,12-15,19-20H2,1H3,(H,42,43)/t27-,28+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 607.68 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[6-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).