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

C38H39ClFN5O4 — CID 168678368

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C38H39ClFN5O4/c39-29-8-6-28(32(40)21-29)24-49-37-3-1-2-33(43-37)26-13-17-44(18-14-26)23-36-42-34-20-27(7-11-35(34)45(36)22-31-15-19-48-31)38(47)41-16-12-25-4-9-30(46)10-5-25/h1-11,20-21,26,31,46H,12-19,22-24H2,(H,41,47)/t31-/m0/s1
InChIKeyIMSRTCMGYPDJHJ-HKBQPEDESA-N
MW684.21 g/mol
LogP6.65
Rot. Bonds12

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678368) has the molecular formula C38H39ClFN5O4 and a molecular weight of 684.21 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678368
Molecular FormulaC38H39ClFN5O4
Molecular Weight684.21 g/mol
Exact Mass683.27
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C38H39ClFN5O4/c39-29-8-6-28(32(40)21-29)24-49-37-3-1-2-33(43-37)26-13-17-44(18-14-26)23-36-42-34-20-27(7-11-35(34)45(36)22-31-15-19-48-31)38(47)41-16-12-25-4-9-30(46)10-5-25/h1-11,20-21,26,31,46H,12-19,22-24H2,(H,41,47)/t31-/m0/s1
InChIKeyIMSRTCMGYPDJHJ-HKBQPEDESA-N
XLogP6.65
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.21
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]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-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678368) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is O=C(NCCc1ccc(O)cc1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is IMSRTCMGYPDJHJ-HKBQPEDESA-N. The full InChI is InChI=1S/C38H39ClFN5O4/c39-29-8-6-28(32(40)21-29)24-49-37-3-1-2-33(43-37)26-13-17-44(18-14-26)23-36-42-34-20-27(7-11-35(34)45(36)22-31-15-19-48-31)38(47)41-16-12-25-4-9-30(46)10-5-25/h1-11,20-21,26,31,46H,12-19,22-24H2,(H,41,47)/t31-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 684.21 g/mol, XLogP of 6.65, 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-[2-(4-hydroxyphenyl)ethyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).