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

C24H27F6N7O — CID 10007541

IUPACN-(2-morpholin-4-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)nc2cc1NCCN1CCOCC1
InChIInChI=1S/C24H27F6N7O/c25-23(26,27)16-2-1-3-32-21(16)36-6-8-37(9-7-36)22-33-19-14-17(24(28,29)30)18(15-20(19)34-22)31-4-5-35-10-12-38-13-11-35/h1-3,14-15,31H,4-13H2,(H,33,34)
InChIKeyYDQSISXSUYOWBD-UHFFFAOYSA-N
MW543.52 g/mol
LogP4.07
Rot. Bonds6

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

N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine (PubChem CID 10007541) has the molecular formula C24H27F6N7O and a molecular weight of 543.52 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine
PubChem CID10007541
Molecular FormulaC24H27F6N7O
Molecular Weight543.52 g/mol
Exact Mass543.22
IUPAC NameN-(2-morpholin-4-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)nc2cc1NCCN1CCOCC1
InChIInChI=1S/C24H27F6N7O/c25-23(26,27)16-2-1-3-32-21(16)36-6-8-37(9-7-36)22-33-19-14-17(24(28,29)30)18(15-20(19)34-22)31-4-5-35-10-12-38-13-11-35/h1-3,14-15,31H,4-13H2,(H,33,34)
InChIKeyYDQSISXSUYOWBD-UHFFFAOYSA-N
XLogP4.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine?
The IUPAC name of N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine (CID 10007541) is N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine?
The canonical SMILES for N-(2-morpholin-4-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)nc2cc1NCCN1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine?
The InChIKey is YDQSISXSUYOWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N7O/c25-23(26,27)16-2-1-3-32-21(16)36-6-8-37(9-7-36)22-33-19-14-17(24(28,29)30)18(15-20(19)34-22)31-4-5-35-10-12-38-13-11-35/h1-3,14-15,31H,4-13H2,(H,33,34).
What are the key properties of N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine?
N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine has a molecular weight of 543.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-5-amine is sourced from PubChem (CID 10007541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).