N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide

C25H32F3N7O — CID 118710467

IUPACN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide
SMILESCC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H32F3N7O/c1-24(2,3)23-32-19(25(26,27)28)16-20(33-23)35-14-12-34(13-15-35)11-7-6-10-29-22(36)21-30-17-8-4-5-9-18(17)31-21/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,29,36)(H,30,31)
InChIKeyGZSHNIANTLMMJR-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.00
Rot. Bonds7

About N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide

N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide (PubChem CID 118710467) has the molecular formula C25H32F3N7O and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide
PubChem CID118710467
Molecular FormulaC25H32F3N7O
Molecular Weight503.57 g/mol
Exact Mass503.26
IUPAC NameN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide
SMILESCC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H32F3N7O/c1-24(2,3)23-32-19(25(26,27)28)16-20(33-23)35-14-12-34(13-15-35)11-7-6-10-29-22(36)21-30-17-8-4-5-9-18(17)31-21/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,29,36)(H,30,31)
InChIKeyGZSHNIANTLMMJR-UHFFFAOYSA-N
XLogP4.00
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide (CID 118710467) is N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide is CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is GZSHNIANTLMMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O/c1-24(2,3)23-32-19(25(26,27)28)16-20(33-23)35-14-12-34(13-15-35)11-7-6-10-29-22(36)21-30-17-8-4-5-9-18(17)31-21/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,29,36)(H,30,31).
What are the key properties of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide?
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 118710467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).