2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

C25H29ClF3N3O4 — CID 67623106

IUPAC2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1CCCC1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClN3O2.C2HF3O2/c1-28-21-12-11-20-23(19(21)6-2-4-16-5-3-13-25-14-16)27-22(26-20)15-29-18-9-7-17(24)8-10-18;3-2(4,5)1(6)7/h7-12,16,25H,2-6,13-15H2,1H3,(H,26,27);(H,6,7)
InChIKeyBNBAUYIUURTREA-UHFFFAOYSA-N
MW527.97 g/mol
LogP5.76
Rot. Bonds8

About 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 67623106) has the molecular formula C25H29ClF3N3O4 and a molecular weight of 527.97 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID67623106
Molecular FormulaC25H29ClF3N3O4
Molecular Weight527.97 g/mol
Exact Mass527.18
IUPAC Name2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1CCCC1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClN3O2.C2HF3O2/c1-28-21-12-11-20-23(19(21)6-2-4-16-5-3-13-25-14-16)27-22(26-20)15-29-18-9-7-17(24)8-10-18;3-2(4,5)1(6)7/h7-12,16,25H,2-6,13-15H2,1H3,(H,26,27);(H,6,7)
InChIKeyBNBAUYIUURTREA-UHFFFAOYSA-N
XLogP5.76
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.97
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenoxy)methyl]-5-methyl-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole
CID 67622542
2-[(4-chlorophenoxy)methyl]-4-methyl-5-(5-piperidin-3-ylpentyl)-1H-benzimidazole
CID 67622043
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-6-(3-piperidin-3-ylpropyl)-1H-benzimidazole
CID 67623419
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1H-benzimidazol-5-yl]propyl]piperidine-1-carboxylate
CID 67622847
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 21188696
2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 21188722
(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine
CID 158543944
2-[(4-chlorophenoxy)methyl]-6-methyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10649407
1-(4-chloro-3-methoxyphenyl)-3-piperidin-3-ylpropan-1-one
CID 116562355
2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10601376
4-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethyl-1H-benzimidazole
CID 67623592
3-[(2-chloro-3,6-dimethoxyphenyl)methyl]piperidine
CID 117427851

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 67623106) is 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1CCCC1CCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is BNBAUYIUURTREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2.C2HF3O2/c1-28-21-12-11-20-23(19(21)6-2-4-16-5-3-13-25-14-16)27-22(26-20)15-29-18-9-7-17(24)8-10-18;3-2(4,5)1(6)7/h7-12,16,25H,2-6,13-15H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 527.97 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-5-methoxy-4-(3-piperidin-3-ylpropyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67623106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).