cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C33H35F3N4O3 — CID 90411001

IUPACcis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(F)CC5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C33H35F3N4O3/c1-20-14-28(36)30(37-17-20)19-43-24-8-9-29-31(16-24)40(32(38-29)25-4-2-3-5-26(25)33(41)42)18-21-6-7-23(15-27(21)35)39-12-10-22(34)11-13-39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,41,42)/t25-,26+/m0/s1
InChIKeyZJPOBXLTMTXTGS-IZZNHLLZSA-N
MW592.66 g/mol
LogP6.94
Rot. Bonds8

About cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90411001) has the molecular formula C33H35F3N4O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90411001
Molecular FormulaC33H35F3N4O3
Molecular Weight592.66 g/mol
Exact Mass592.27
IUPAC Namecis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(F)CC5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C33H35F3N4O3/c1-20-14-28(36)30(37-17-20)19-43-24-8-9-29-31(16-24)40(32(38-29)25-4-2-3-5-26(25)33(41)42)18-21-6-7-23(15-27(21)35)39-12-10-22(34)11-13-39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,41,42)/t25-,26+/m0/s1
InChIKeyZJPOBXLTMTXTGS-IZZNHLLZSA-N
XLogP6.94
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90411001) is cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(F)CC5)cc4F)c3c2)c(F)c1.
What is the InChIKey of cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZJPOBXLTMTXTGS-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H35F3N4O3/c1-20-14-28(36)30(37-17-20)19-43-24-8-9-29-31(16-24)40(32(38-29)25-4-2-3-5-26(25)33(41)42)18-21-6-7-23(15-27(21)35)39-12-10-22(34)11-13-39/h6-9,14-17,22,25-26H,2-5,10-13,18-19H2,1H3,(H,41,42)/t25-,26+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 592.66 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[1-[[2-fluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90411001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).