4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine

C31H35F3N8 — CID 46849929

IUPAC4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1ccc(CNc2nc(NCc3ccccc3)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1
InChIInChI=1S/C31H35F3N8/c1-30(2,3)24-11-9-23(10-12-24)20-37-28-38-27(36-19-22-7-5-4-6-8-22)39-29(40-28)42-17-15-41(16-18-42)26-14-13-25(21-35-26)31(32,33)34/h4-14,21H,15-20H2,1-3H3,(H2,36,37,38,39,40)
InChIKeyLPFMMKAFGPWWDM-UHFFFAOYSA-N
MW576.67 g/mol
LogP6.13
Rot. Bonds8

About 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine

4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 46849929) has the molecular formula C31H35F3N8 and a molecular weight of 576.67 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID46849929
Molecular FormulaC31H35F3N8
Molecular Weight576.67 g/mol
Exact Mass576.29
IUPAC Name4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)c1ccc(CNc2nc(NCc3ccccc3)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1
InChIInChI=1S/C31H35F3N8/c1-30(2,3)24-11-9-23(10-12-24)20-37-28-38-27(36-19-22-7-5-4-6-8-22)39-29(40-28)42-17-15-41(16-18-42)26-14-13-25(21-35-26)31(32,33)34/h4-14,21H,15-20H2,1-3H3,(H2,36,37,38,39,40)
InChIKeyLPFMMKAFGPWWDM-UHFFFAOYSA-N
XLogP6.13
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine (CID 46849929) is 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine is CC(C)(C)c1ccc(CNc2nc(NCc3ccccc3)nc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1.
What is the InChIKey of 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LPFMMKAFGPWWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8/c1-30(2,3)24-11-9-23(10-12-24)20-37-28-38-27(36-19-22-7-5-4-6-8-22)39-29(40-28)42-17-15-41(16-18-42)26-14-13-25(21-35-26)31(32,33)34/h4-14,21H,15-20H2,1-3H3,(H2,36,37,38,39,40).
What are the key properties of 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 576.67 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[(4-tert-butylphenyl)methyl]-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46849929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).