2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane

C104H107ClF3N17O2 — CID 160606075

IUPAC2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane
SMILESC.C.C.C1CCOC1.Fc1ccc2nc(C3CCN(Cc4ccc(-c5ncc(-c6ncc[nH]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1.O=CCCl.[C-]#[N+]c1cnc(-c2ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1.[H]/N=C(\N)c1cnc(-c2ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C33H29FN6.C31H29FN6.C31H26FN5.C4H8O.C2H3ClO.3CH4/c34-27-10-11-29-30(19-27)39-33(38-29)25-12-16-40(17-13-25)21-22-6-8-24(9-7-22)31-28(23-4-2-1-3-5-23)18-26(20-37-31)32-35-14-15-36-32;32-25-10-11-27-28(17-25)37-31(36-27)23-12-14-38(15-13-23)19-20-6-8-22(9-7-20)29-26(21-4-2-1-3-5-21)16-24(18-35-29)30(33)34;1-33-26-18-27(22-5-3-2-4-6-22)30(34-19-26)23-9-7-21(8-10-23)20-37-15-13-24(14-16-37)31-35-28-12-11-25(32)17-29(28)36-31;1-2-4-5-3-1;3-1-2-4;;;/h1-11,14-15,18-20,25H,12-13,16-17,21H2,(H,35,36)(H,38,39);1-11,16-18,23H,12-15,19H2,(H3,33,34)(H,36,37);2-12,17-19,24H,13-16,20H2,(H,35,36);1-4H2;2H,1H2;3*1H4
InChIKeyREWPTTGZWYXUQE-UHFFFAOYSA-N
MW1719.56 g/mol
LogP23.79
Rot. Bonds18

About 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane

2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane (PubChem CID 160606075) has the molecular formula C104H107ClF3N17O2 and a molecular weight of 1719.56 g/mol. Its IUPAC name is 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane.

Molecular Properties

Compound Name2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane
PubChem CID160606075
Molecular FormulaC104H107ClF3N17O2
Molecular Weight1719.56 g/mol
Exact Mass1717.84
IUPAC Name2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane
SMILESC.C.C.C1CCOC1.Fc1ccc2nc(C3CCN(Cc4ccc(-c5ncc(-c6ncc[nH]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1.O=CCCl.[C-]#[N+]c1cnc(-c2ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1.[H]/N=C(\N)c1cnc(-c2ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C33H29FN6.C31H29FN6.C31H26FN5.C4H8O.C2H3ClO.3CH4/c34-27-10-11-29-30(19-27)39-33(38-29)25-12-16-40(17-13-25)21-22-6-8-24(9-7-22)31-28(23-4-2-1-3-5-23)18-26(20-37-31)32-35-14-15-36-32;32-25-10-11-27-28(17-25)37-31(36-27)23-12-14-38(15-13-23)19-20-6-8-22(9-7-20)29-26(21-4-2-1-3-5-21)16-24(18-35-29)30(33)34;1-33-26-18-27(22-5-3-2-4-6-22)30(34-19-26)23-9-7-21(8-10-23)20-37-15-13-24(14-16-37)31-35-28-12-11-25(32)17-29(28)36-31;1-2-4-5-3-1;3-1-2-4;;;/h1-11,14-15,18-20,25H,12-13,16-17,21H2,(H,35,36)(H,38,39);1-11,16-18,23H,12-15,19H2,(H3,33,34)(H,36,37);2-12,17-19,24H,13-16,20H2,(H,35,36);1-4H2;2H,1H2;3*1H4
InChIKeyREWPTTGZWYXUQE-UHFFFAOYSA-N
XLogP23.79
TPSA243.64 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001719.56
LogP ≤ 523.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane with MolForge

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Related Compounds

[2-[6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-3-pyridinyl]-1H-imidazol-5-yl]methanol
CID 11432933
6-fluoro-2-[1-[[4-[6-fluoro-5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
CID 11432755
2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline
CID 51049790
4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526514
2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-6-methoxy-3-phenylquinoxaline
CID 51049798
1-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44524473
6-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 75615105
6-fluoro-2-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 75131930
N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide
CID 10312197
N,N-diethyl-2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]ethanamine;formic acid
CID 172913026
2-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-6-methoxy-1H-benzimidazole
CID 75131975
1-[[4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperidin-3-ol
CID 44526297

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane?
The IUPAC name of 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane (CID 160606075) is 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane.
What is the SMILES notation for 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane?
The canonical SMILES for 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane is C.C.C.C1CCOC1.Fc1ccc2nc(C3CCN(Cc4ccc(-c5ncc(-c6ncc[nH]6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1.O=CCCl.[C-]#[N+]c1cnc(-c2ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1.[H]/N=C(\N)c1cnc(-c2ccc(CN3CCC(c4nc5ccc(F)cc5[nH]4)CC3)cc2)c(-c2ccccc2)c1.
What is the InChIKey of 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane?
The InChIKey is REWPTTGZWYXUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6.C31H29FN6.C31H26FN5.C4H8O.C2H3ClO.3CH4/c34-27-10-11-29-30(19-27)39-33(38-29)25-12-16-40(17-13-25)21-22-6-8-24(9-7-22)31-28(23-4-2-1-3-5-23)18-26(20-37-31)32-35-14-15-36-32;32-25-10-11-27-28(17-25)37-31(36-27)23-12-14-38(15-13-23)19-20-6-8-22(9-7-20)29-26(21-4-2-1-3-5-21)16-24(18-35-29)30(33)34;1-33-26-18-27(22-5-3-2-4-6-22)30(34-19-26)23-9-7-21(8-10-23)20-37-15-13-24(14-16-37)31-35-28-12-11-25(32)17-29(28)36-31;1-2-4-5-3-1;3-1-2-4;;;/h1-11,14-15,18-20,25H,12-13,16-17,21H2,(H,35,36)(H,38,39);1-11,16-18,23H,12-15,19H2,(H3,33,34)(H,36,37);2-12,17-19,24H,13-16,20H2,(H,35,36);1-4H2;2H,1H2;3*1H4.
What are the key properties of 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane?
2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane has a molecular weight of 1719.56 g/mol, XLogP of 23.79, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetaldehyde;6-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carboximidamide;6-fluoro-2-[1-[[4-[5-(1H-imidazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;6-fluoro-2-[1-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole;methane;oxolane is sourced from PubChem (CID 160606075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).