5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid

C37H37ClFN5O6 — CID 168678390

IUPAC5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(O)c(C(=O)O)c3)ccc21
InChIInChI=1S/C37H37ClFN5O6/c1-49-16-15-44-32-9-7-25(36(46)40-20-23-5-10-33(45)28(17-23)37(47)48)18-31(32)41-34(44)21-43-13-11-24(12-14-43)30-3-2-4-35(42-30)50-22-26-6-8-27(38)19-29(26)39/h2-10,17-19,24,45H,11-16,20-22H2,1H3,(H,40,46)(H,47,48)
InChIKeyDQIHTEMKTMGCLN-UHFFFAOYSA-N
MW702.18 g/mol
LogP6.16
Rot. Bonds13

About 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid

5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid (PubChem CID 168678390) has the molecular formula C37H37ClFN5O6 and a molecular weight of 702.18 g/mol. Its IUPAC name is 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid
PubChem CID168678390
Molecular FormulaC37H37ClFN5O6
Molecular Weight702.18 g/mol
Exact Mass701.24
IUPAC Name5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(O)c(C(=O)O)c3)ccc21
InChIInChI=1S/C37H37ClFN5O6/c1-49-16-15-44-32-9-7-25(36(46)40-20-23-5-10-33(45)28(17-23)37(47)48)18-31(32)41-34(44)21-43-13-11-24(12-14-43)30-3-2-4-35(42-30)50-22-26-6-8-27(38)19-29(26)39/h2-10,17-19,24,45H,11-16,20-22H2,1H3,(H,40,46)(H,47,48)
InChIKeyDQIHTEMKTMGCLN-UHFFFAOYSA-N
XLogP6.16
TPSA139.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.18
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid (CID 168678390) is 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(O)c(C(=O)O)c3)ccc21.
What is the InChIKey of 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is DQIHTEMKTMGCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN5O6/c1-49-16-15-44-32-9-7-25(36(46)40-20-23-5-10-33(45)28(17-23)37(47)48)18-31(32)41-34(44)21-43-13-11-24(12-14-43)30-3-2-4-35(42-30)50-22-26-6-8-27(38)19-29(26)39/h2-10,17-19,24,45H,11-16,20-22H2,1H3,(H,40,46)(H,47,48).
What are the key properties of 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid?
5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 702.18 g/mol, XLogP of 6.16, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 168678390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).