6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine

C28H25ClF6N8 — CID 73070814

IUPAC6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCC1CN(c2ncccc2Cl)CCN1c1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H25ClF6N8/c1-17-16-42(23-22(29)6-3-11-36-23)12-13-43(17)26-40-24(37-15-18-4-2-5-20(14-18)28(33,34)35)39-25(41-26)38-21-9-7-19(8-10-21)27(30,31)32/h2-11,14,17H,12-13,15-16H2,1H3,(H2,37,38,39,40,41)
InChIKeyQSPKQSJYPKTYJD-UHFFFAOYSA-N
MW623.01 g/mol
LogP7.03
Rot. Bonds7

About 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine

6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 73070814) has the molecular formula C28H25ClF6N8 and a molecular weight of 623.01 g/mol. Its IUPAC name is 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID73070814
Molecular FormulaC28H25ClF6N8
Molecular Weight623.01 g/mol
Exact Mass622.18
IUPAC Name6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCC1CN(c2ncccc2Cl)CCN1c1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H25ClF6N8/c1-17-16-42(23-22(29)6-3-11-36-23)12-13-43(17)26-40-24(37-15-18-4-2-5-20(14-18)28(33,34)35)39-25(41-26)38-21-9-7-19(8-10-21)27(30,31)32/h2-11,14,17H,12-13,15-16H2,1H3,(H2,37,38,39,40,41)
InChIKeyQSPKQSJYPKTYJD-UHFFFAOYSA-N
XLogP7.03
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.01
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine (CID 73070814) is 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine is CC1CN(c2ncccc2Cl)CCN1c1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QSPKQSJYPKTYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF6N8/c1-17-16-42(23-22(29)6-3-11-36-23)12-13-43(17)26-40-24(37-15-18-4-2-5-20(14-18)28(33,34)35)39-25(41-26)38-21-9-7-19(8-10-21)27(30,31)32/h2-11,14,17H,12-13,15-16H2,1H3,(H2,37,38,39,40,41).
What are the key properties of 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 623.01 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 73070814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).