1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C27H27ClF3N7O — CID 161470863

IUPAC1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1cc(-c2ccc3[nH]c(Cc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)nc3c2Cl)ncn1
InChIInChI=1S/C27H27ClF3N7O/c1-16-11-22(34-15-33-16)20-3-4-21-26(25(20)28)36-23(35-21)13-19-12-18(5-6-32-19)17(2)37-7-9-38(10-8-37)24(39)14-27(29,30)31/h3-6,11-12,15,17H,7-10,13-14H2,1-2H3,(H,35,36)
InChIKeyWDBGCQXSGRZORS-UHFFFAOYSA-N
MW558.01 g/mol
LogP5.13
Rot. Bonds6

About 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 161470863) has the molecular formula C27H27ClF3N7O and a molecular weight of 558.01 g/mol. Its IUPAC name is 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID161470863
Molecular FormulaC27H27ClF3N7O
Molecular Weight558.01 g/mol
Exact Mass557.19
IUPAC Name1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1cc(-c2ccc3[nH]c(Cc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)nc3c2Cl)ncn1
InChIInChI=1S/C27H27ClF3N7O/c1-16-11-22(34-15-33-16)20-3-4-21-26(25(20)28)36-23(35-21)13-19-12-18(5-6-32-19)17(2)37-7-9-38(10-8-37)24(39)14-27(29,30)31/h3-6,11-12,15,17H,7-10,13-14H2,1-2H3,(H,35,36)
InChIKeyWDBGCQXSGRZORS-UHFFFAOYSA-N
XLogP5.13
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.01
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Related Compounds

Bay-985
CID 145925685
3,3,3-trifluoro-1-[4-[[2-[[6-(2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245623
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479140
5-chloro-N-methyl-6-(4-(6-(trifluoromethyl)-1H-benzo[d]-imidazol-2-yl)piperazin-1-yl)nicotinamide
CID 10410905
5-chloro-6-(4-(6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-piperazin-1-yl)nicotinamide
CID 11661809
2-[4-(3-Chloropyridin-2-yl)piperazin-1-yl]-6-trifluoromethyl-1H-benzoimidazole
CID 11710679
2-(3-chlorophenyl)-7-(5-fluoro-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonan-1-one
CID 24936281
2-(3-chloro-4-fluorophenyl)-7-(5-fluoro-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3-(pyridin-2-yl)-2,7-diazaspiro[3.5]nonan-1-one
CID 24938185
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-phenylacetamide
CID 46868352
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(3-chlorophenyl)acetamide
CID 46868504
2-(dimethylamino)-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 124114516
1-[4-[[2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245363

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 161470863) is 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1cc(-c2ccc3[nH]c(Cc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)nc3c2Cl)ncn1.
What is the InChIKey of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is WDBGCQXSGRZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O/c1-16-11-22(34-15-33-16)20-3-4-21-26(25(20)28)36-23(35-21)13-19-12-18(5-6-32-19)17(2)37-7-9-38(10-8-37)24(39)14-27(29,30)31/h3-6,11-12,15,17H,7-10,13-14H2,1-2H3,(H,35,36).
What are the key properties of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 558.01 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 161470863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).