4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol

C29H31ClFN3O2 — CID 14013147

IUPAC4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol
SMILESCOc1cc2c(cc1Cl)nc(CC1CCN(CCc3ccc(O)cc3)CC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C29H31ClFN3O2/c1-36-28-18-27-26(17-25(28)30)32-29(34(27)19-22-2-6-23(31)7-3-22)16-21-11-14-33(15-12-21)13-10-20-4-8-24(35)9-5-20/h2-9,17-18,21,35H,10-16,19H2,1H3
InChIKeyRZJFNZRXQTZZAP-UHFFFAOYSA-N
MW508.04 g/mol
LogP6.09
Rot. Bonds8

About 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol

4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol (PubChem CID 14013147) has the molecular formula C29H31ClFN3O2 and a molecular weight of 508.04 g/mol. Its IUPAC name is 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol
PubChem CID14013147
Molecular FormulaC29H31ClFN3O2
Molecular Weight508.04 g/mol
Exact Mass507.21
IUPAC Name4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol
SMILESCOc1cc2c(cc1Cl)nc(CC1CCN(CCc3ccc(O)cc3)CC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C29H31ClFN3O2/c1-36-28-18-27-26(17-25(28)30)32-29(34(27)19-22-2-6-23(31)7-3-22)16-21-11-14-33(15-12-21)13-10-20-4-8-24(35)9-5-20/h2-9,17-18,21,35H,10-16,19H2,1H3
InChIKeyRZJFNZRXQTZZAP-UHFFFAOYSA-N
XLogP6.09
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-1-methyl-6-naphthalen-1-yloxy-2-(trifluoromethyl)benzimidazole
CID 46838556
1-[(2-Chlorophenyl)methyl]-5-methoxy-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 66560996
1-[(2-Chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-5-ol
CID 66561075
4-[6-Chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162645154
2-[[1-[(4-Chlorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methyl]guanidine;hydrochloride
CID 44537071
2-[[4-[6-Chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-5-methoxy-1-methylbenzimidazole
CID 46225385
6-Chloro-1-methyl-5-naphthalen-1-yloxy-2-(trifluoromethyl)benzimidazole
CID 46838555
6-Hydroxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)benzyl]-1H-benzimidazole
CID 52946352
1-(4-chlorobenzyl)-2-(4-methoxyphenyl)-1H-benzimidazole
CID 748274
(1R,2S)-2-[5-chloro-1-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-[(5-methylpyridin-2-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 90411817
3-[(4-Fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol
CID 10027871
5-Hydroxy-2-(4-hydroxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzyl]-1H-benzimidazole
CID 136002647

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol?
The IUPAC name of 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol (CID 14013147) is 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol is COc1cc2c(cc1Cl)nc(CC1CCN(CCc3ccc(O)cc3)CC1)n2Cc1ccc(F)cc1.
What is the InChIKey of 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol?
The InChIKey is RZJFNZRXQTZZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O2/c1-36-28-18-27-26(17-25(28)30)32-29(34(27)19-22-2-6-23(31)7-3-22)16-21-11-14-33(15-12-21)13-10-20-4-8-24(35)9-5-20/h2-9,17-18,21,35H,10-16,19H2,1H3.
What are the key properties of 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol?
4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol has a molecular weight of 508.04 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[5-chloro-1-[(4-fluorophenyl)methyl]-6-methoxybenzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]phenol is sourced from PubChem (CID 14013147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).