2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide

C37H39ClFN5O4 — CID 168678393

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)N[C@@H](C)c3ccc(O)cc3)ccc21
InChIInChI=1S/C37H39ClFN5O4/c1-24(25-7-11-30(45)12-8-25)40-37(46)27-9-13-34-33(20-27)41-35(44(34)18-19-47-2)22-43-16-14-26(15-17-43)32-4-3-5-36(42-32)48-23-28-6-10-29(38)21-31(28)39/h3-13,20-21,24,26,45H,14-19,22-23H2,1-2H3,(H,40,46)/t24-/m0/s1
InChIKeyJKXUBKFVKLCRHP-DEOSSOPVSA-N
MW672.20 g/mol
LogP7.03
Rot. Bonds12

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 168678393) has the molecular formula C37H39ClFN5O4 and a molecular weight of 672.20 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID168678393
Molecular FormulaC37H39ClFN5O4
Molecular Weight672.20 g/mol
Exact Mass671.27
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)N[C@@H](C)c3ccc(O)cc3)ccc21
InChIInChI=1S/C37H39ClFN5O4/c1-24(25-7-11-30(45)12-8-25)40-37(46)27-9-13-34-33(20-27)41-35(44(34)18-19-47-2)22-43-16-14-26(15-17-43)32-4-3-5-36(42-32)48-23-28-6-10-29(38)21-31(28)39/h3-13,20-21,24,26,45H,14-19,22-23H2,1-2H3,(H,40,46)/t24-/m0/s1
InChIKeyJKXUBKFVKLCRHP-DEOSSOPVSA-N
XLogP7.03
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.20
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 168678393) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)N[C@@H](C)c3ccc(O)cc3)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is JKXUBKFVKLCRHP-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H39ClFN5O4/c1-24(25-7-11-30(45)12-8-25)40-37(46)27-9-13-34-33(20-27)41-35(44(34)18-19-47-2)22-43-16-14-26(15-17-43)32-4-3-5-36(42-32)48-23-28-6-10-29(38)21-31(28)39/h3-13,20-21,24,26,45H,14-19,22-23H2,1-2H3,(H,40,46)/t24-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 672.20 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).