N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline

C26H24F6N6 — CID 11713533

IUPACN,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline
SMILESCN(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIInChI=1S/C26H24F6N6/c1-36(2)18-7-5-16(6-8-18)19-14-17(25(27,28)29)15-21-22(19)35-24(34-21)38-12-10-37(11-13-38)23-20(26(30,31)32)4-3-9-33-23/h3-9,14-15H,10-13H2,1-2H3,(H,34,35)
InChIKeyKQIYEDLDIYJYPG-UHFFFAOYSA-N
MW534.51 g/mol
LogP6.06
Rot. Bonds4

About N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline

N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline (PubChem CID 11713533) has the molecular formula C26H24F6N6 and a molecular weight of 534.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline
PubChem CID11713533
Molecular FormulaC26H24F6N6
Molecular Weight534.51 g/mol
Exact Mass534.20
IUPAC NameN,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline
SMILESCN(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1
InChIInChI=1S/C26H24F6N6/c1-36(2)18-7-5-16(6-8-18)19-14-17(25(27,28)29)15-21-22(19)35-24(34-21)38-12-10-37(11-13-38)23-20(26(30,31)32)4-3-9-33-23/h3-9,14-15H,10-13H2,1-2H3,(H,34,35)
InChIKeyKQIYEDLDIYJYPG-UHFFFAOYSA-N
XLogP6.06
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline (CID 11713533) is N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline is CN(C)c1ccc(-c2cc(C(F)(F)F)cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc23)cc1.
What is the InChIKey of N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline?
The InChIKey is KQIYEDLDIYJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N6/c1-36(2)18-7-5-16(6-8-18)19-14-17(25(27,28)29)15-21-22(19)35-24(34-21)38-12-10-37(11-13-38)23-20(26(30,31)32)4-3-9-33-23/h3-9,14-15H,10-13H2,1-2H3,(H,34,35).
What are the key properties of N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline?
N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline has a molecular weight of 534.51 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazol-4-yl]aniline is sourced from PubChem (CID 11713533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).