1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C27H29F3N4O2S — CID 44524559

IUPAC1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(CNC5CCN(C)CC5)c4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4S.C2HF3O2/c1-17-5-3-8-21-24(17)28-25(27-21)23-10-9-22(30-23)19-7-4-6-18(15-19)16-26-20-11-13-29(2)14-12-20;3-2(4,5)1(6)7/h3-10,15,20,26H,11-14,16H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyZHLBVAUESSRWGL-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.08
Rot. Bonds5

About 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44524559) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44524559
Molecular FormulaC27H29F3N4O2S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Name1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4cccc(CNC5CCN(C)CC5)c4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4S.C2HF3O2/c1-17-5-3-8-21-24(17)28-25(27-21)23-10-9-22(30-23)19-7-4-6-18(15-19)16-26-20-11-13-29(2)14-12-20;3-2(4,5)1(6)7/h3-10,15,20,26H,11-14,16H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyZHLBVAUESSRWGL-UHFFFAOYSA-N
XLogP6.08
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44524559) is 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNC5CCN(C)CC5)c4)s3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZHLBVAUESSRWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4S.C2HF3O2/c1-17-5-3-8-21-24(17)28-25(27-21)23-10-9-22(30-23)19-7-4-6-18(15-19)16-26-20-11-13-29(2)14-12-20;3-2(4,5)1(6)7/h3-10,15,20,26H,11-14,16H2,1-2H3,(H,27,28);(H,6,7).
What are the key properties of 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 530.62 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).