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

C33H36F2N4O3 — CID 90410514

IUPACcis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(F)CC5)cc4)c3c2)c(F)c1
InChIInChI=1S/C33H36F2N4O3/c1-21-16-28(35)30(36-18-21)20-42-25-10-11-29-31(17-25)39(32(37-29)26-4-2-3-5-27(26)33(40)41)19-22-6-8-24(9-7-22)38-14-12-23(34)13-15-38/h6-11,16-18,23,26-27H,2-5,12-15,19-20H2,1H3,(H,40,41)/t26-,27+/m0/s1
InChIKeyXXDRFWDAUOUNEJ-RRPNLBNLSA-N
MW574.67 g/mol
LogP6.80
Rot. Bonds8

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

cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410514) has the molecular formula C33H36F2N4O3 and a molecular weight of 574.67 g/mol. Its IUPAC name is cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90410514
Molecular FormulaC33H36F2N4O3
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC Namecis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(F)CC5)cc4)c3c2)c(F)c1
InChIInChI=1S/C33H36F2N4O3/c1-21-16-28(35)30(36-18-21)20-42-25-10-11-29-31(17-25)39(32(37-29)26-4-2-3-5-27(26)33(40)41)19-22-6-8-24(9-7-22)38-14-12-23(34)13-15-38/h6-11,16-18,23,26-27H,2-5,12-15,19-20H2,1H3,(H,40,41)/t26-,27+/m0/s1
InChIKeyXXDRFWDAUOUNEJ-RRPNLBNLSA-N
XLogP6.80
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410514) is cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-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(F)CC5)cc4)c3c2)c(F)c1.
What is the InChIKey of cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XXDRFWDAUOUNEJ-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H36F2N4O3/c1-21-16-28(35)30(36-18-21)20-42-25-10-11-29-31(17-25)39(32(37-29)26-4-2-3-5-27(26)33(40)41)19-22-6-8-24(9-7-22)38-14-12-23(34)13-15-38/h6-11,16-18,23,26-27H,2-5,12-15,19-20H2,1H3,(H,40,41)/t26-,27+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 574.67 g/mol, XLogP of 6.80, 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-[6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-1-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).