4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide

C35H31Cl2IN4O3 — CID 10101616

IUPAC4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide
SMILESCCOc1cc(C(=O)NC2CCN(Cc3ccc(C(=O)c4cccc(I)c4)cc3)CC2)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C35H31Cl2IN4O3/c1-2-45-32-17-24(10-11-27(32)34-40-30-18-28(36)29(37)19-31(30)41-34)35(44)39-26-12-14-42(15-13-26)20-21-6-8-22(9-7-21)33(43)23-4-3-5-25(38)16-23/h3-11,16-19,26H,2,12-15,20H2,1H3,(H,39,44)(H,40,41)
InChIKeyXGILPHKUEOQLAI-UHFFFAOYSA-N
MW753.47 g/mol
LogP8.17
Rot. Bonds9

About 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide

4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide (PubChem CID 10101616) has the molecular formula C35H31Cl2IN4O3 and a molecular weight of 753.47 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide
PubChem CID10101616
Molecular FormulaC35H31Cl2IN4O3
Molecular Weight753.47 g/mol
Exact Mass752.08
IUPAC Name4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide
SMILESCCOc1cc(C(=O)NC2CCN(Cc3ccc(C(=O)c4cccc(I)c4)cc3)CC2)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C35H31Cl2IN4O3/c1-2-45-32-17-24(10-11-27(32)34-40-30-18-28(36)29(37)19-31(30)41-34)35(44)39-26-12-14-42(15-13-26)20-21-6-8-22(9-7-21)33(43)23-4-3-5-25(38)16-23/h3-11,16-19,26H,2,12-15,20H2,1H3,(H,39,44)(H,40,41)
InChIKeyXGILPHKUEOQLAI-UHFFFAOYSA-N
XLogP8.17
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.47
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-iodo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55945445
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242
2-(difluoromethyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 56561297
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 10134420
3-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]benzamide
CID 119883504
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 55558162
4-ethoxy-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 55959674
[3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate
CID 87460198
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486
4-(1H-benzo[f]benzimidazol-2-yl)-3-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 21100801

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide (CID 10101616) is 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide is CCOc1cc(C(=O)NC2CCN(Cc3ccc(C(=O)c4cccc(I)c4)cc3)CC2)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide?
The InChIKey is XGILPHKUEOQLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2IN4O3/c1-2-45-32-17-24(10-11-27(32)34-40-30-18-28(36)29(37)19-31(30)41-34)35(44)39-26-12-14-42(15-13-26)20-21-6-8-22(9-7-21)33(43)23-4-3-5-25(38)16-23/h3-11,16-19,26H,2,12-15,20H2,1H3,(H,39,44)(H,40,41).
What are the key properties of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide?
4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 753.47 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[1-[[4-(3-iodobenzoyl)phenyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 10101616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).