6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide

C17H15F4N7O — CID 87056116

IUPAC6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cc(F)cc2[nH]c(N3CCN(c4cnc(C(F)(F)F)nc4)CC3)nc12
InChIInChI=1S/C17H15F4N7O/c18-9-5-11(14(22)29)13-12(6-9)25-16(26-13)28-3-1-27(2-4-28)10-7-23-15(24-8-10)17(19,20)21/h5-8H,1-4H2,(H2,22,29)(H,25,26)
InChIKeyKDUFSYHSVLCKNP-UHFFFAOYSA-N
MW409.35 g/mol
LogP1.94
Rot. Bonds3

About 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide

6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 87056116) has the molecular formula C17H15F4N7O and a molecular weight of 409.35 g/mol. Its IUPAC name is 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide
PubChem CID87056116
Molecular FormulaC17H15F4N7O
Molecular Weight409.35 g/mol
Exact Mass409.13
IUPAC Name6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cc(F)cc2[nH]c(N3CCN(c4cnc(C(F)(F)F)nc4)CC3)nc12
InChIInChI=1S/C17H15F4N7O/c18-9-5-11(14(22)29)13-12(6-9)25-16(26-13)28-3-1-27(2-4-28)10-7-23-15(24-8-10)17(19,20)21/h5-8H,1-4H2,(H2,22,29)(H,25,26)
InChIKeyKDUFSYHSVLCKNP-UHFFFAOYSA-N
XLogP1.94
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide (CID 87056116) is 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cc(F)cc2[nH]c(N3CCN(c4cnc(C(F)(F)F)nc4)CC3)nc12.
What is the InChIKey of 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is KDUFSYHSVLCKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N7O/c18-9-5-11(14(22)29)13-12(6-9)25-16(26-13)28-3-1-27(2-4-28)10-7-23-15(24-8-10)17(19,20)21/h5-8H,1-4H2,(H2,22,29)(H,25,26).
What are the key properties of 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide?
6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 409.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 87056116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).