1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C25H23ClF3N5OS — CID 162104797

IUPAC1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccsc5Cl)cc4[nH]3)c2)CC1
InChIInChI=1S/C25H23ClF3N5OS/c26-24-19(4-10-36-24)17-1-2-20-21(12-17)32-22(31-20)13-18-11-16(3-5-30-18)15-33-6-8-34(9-7-33)23(35)14-25(27,28)29/h1-5,10-12H,6-9,13-15H2,(H,31,32)
InChIKeyZFJAJVOXUAHSFH-UHFFFAOYSA-N
MW534.01 g/mol
LogP5.53
Rot. Bonds6

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

1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 162104797) has the molecular formula C25H23ClF3N5OS and a molecular weight of 534.01 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID162104797
Molecular FormulaC25H23ClF3N5OS
Molecular Weight534.01 g/mol
Exact Mass533.13
IUPAC Name1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccsc5Cl)cc4[nH]3)c2)CC1
InChIInChI=1S/C25H23ClF3N5OS/c26-24-19(4-10-36-24)17-1-2-20-21(12-17)32-22(31-20)13-18-11-16(3-5-30-18)15-33-6-8-34(9-7-33)23(35)14-25(27,28)29/h1-5,10-12H,6-9,13-15H2,(H,31,32)
InChIKeyZFJAJVOXUAHSFH-UHFFFAOYSA-N
XLogP5.53
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-[[2-[[6-[3-(dimethylamino)pyrazin-2-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 147738001
3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 161287500
3,3,3-trifluoro-1-[4-[[2-[[6-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 161046713
1-(cyclopropylmethyl)-4-[2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-3H-benzimidazol-5-yl]pyridin-2-one
CID 159712559
cyclobutyl-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 160794835
1-[4-[1-[2-[[6-(1,4-dimethylpyrazol-5-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 158157043
3,3,3-trifluoro-1-[4-[1-[2-[[6-(2-propan-2-ylpyrazol-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
CID 160559984
3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245436
cyclopropyl-[4-[[2-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 157333669
3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylsulfanylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245404
1-[4-[[2-[[6-[6-(cyclobutylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245845
[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 161254189

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 162104797) is 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Cc3nc4ccc(-c5ccsc5Cl)cc4[nH]3)c2)CC1.
What is the InChIKey of 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is ZFJAJVOXUAHSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5OS/c26-24-19(4-10-36-24)17-1-2-20-21(12-17)32-22(31-20)13-18-11-16(3-5-30-18)15-33-6-8-34(9-7-33)23(35)14-25(27,28)29/h1-5,10-12H,6-9,13-15H2,(H,31,32).
What are the key properties of 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 534.01 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[6-(2-chlorothiophen-3-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 162104797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).