N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine

C24H28F6N8 — CID 10076010

IUPACN-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine
SMILESFC(F)(F)c1cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2cc1NCCN1CCNCC1
InChIInChI=1S/C24H28F6N8/c25-23(26,27)16-2-1-3-33-21(16)37-10-12-38(13-11-37)22-34-19-14-17(24(28,29)30)18(15-20(19)35-22)32-6-9-36-7-4-31-5-8-36/h1-3,14-15,31-32H,4-13H2,(H,34,35)
InChIKeyOIURDSREEJISQZ-UHFFFAOYSA-N
MW542.53 g/mol
LogP3.64
Rot. Bonds6

About N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine

N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine (PubChem CID 10076010) has the molecular formula C24H28F6N8 and a molecular weight of 542.53 g/mol. Its IUPAC name is N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine
PubChem CID10076010
Molecular FormulaC24H28F6N8
Molecular Weight542.53 g/mol
Exact Mass542.23
IUPAC NameN-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine
SMILESFC(F)(F)c1cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2cc1NCCN1CCNCC1
InChIInChI=1S/C24H28F6N8/c25-23(26,27)16-2-1-3-33-21(16)37-10-12-38(13-11-37)22-34-19-14-17(24(28,29)30)18(15-20(19)35-22)32-6-9-36-7-4-31-5-8-36/h1-3,14-15,31-32H,4-13H2,(H,34,35)
InChIKeyOIURDSREEJISQZ-UHFFFAOYSA-N
XLogP3.64
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine?
The IUPAC name of N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine (CID 10076010) is N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine.
What is the SMILES notation for N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine?
The canonical SMILES for N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine is FC(F)(F)c1cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2cc1NCCN1CCNCC1.
What is the InChIKey of N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine?
The InChIKey is OIURDSREEJISQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6N8/c25-23(26,27)16-2-1-3-33-21(16)37-10-12-38(13-11-37)22-34-19-14-17(24(28,29)30)18(15-20(19)35-22)32-6-9-36-7-4-31-5-8-36/h1-3,14-15,31-32H,4-13H2,(H,34,35).
What are the key properties of N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine?
N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine has a molecular weight of 542.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperazin-1-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine is sourced from PubChem (CID 10076010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).