4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C28H22F9N7 — CID 11685964

IUPAC4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESC[C@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc(Nc2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H22F9N7/c1-16-15-43(23-21(28(35,36)37)3-2-12-38-23)13-14-44(16)25-41-22(17-4-6-18(7-5-17)26(29,30)31)40-24(42-25)39-20-10-8-19(9-11-20)27(32,33)34/h2-12,16H,13-15H2,1H3,(H,39,40,41,42)/t16-/m0/s1
InChIKeyOJCXMWOUBGPUTF-INIZCTEOSA-N
MW627.52 g/mol
LogP7.45
Rot. Bonds5

About 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 11685964) has the molecular formula C28H22F9N7 and a molecular weight of 627.52 g/mol. Its IUPAC name is 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
PubChem CID11685964
Molecular FormulaC28H22F9N7
Molecular Weight627.52 g/mol
Exact Mass627.18
IUPAC Name4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
SMILESC[C@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc(Nc2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H22F9N7/c1-16-15-43(23-21(28(35,36)37)3-2-12-38-23)13-14-44(16)25-41-22(17-4-6-18(7-5-17)26(29,30)31)40-24(42-25)39-20-10-8-19(9-11-20)27(32,33)34/h2-12,16H,13-15H2,1H3,(H,39,40,41,42)/t16-/m0/s1
InChIKeyOJCXMWOUBGPUTF-INIZCTEOSA-N
XLogP7.45
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.52
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 11685964) is 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is C[C@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc(Nc2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is OJCXMWOUBGPUTF-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22F9N7/c1-16-15-43(23-21(28(35,36)37)3-2-12-38-23)13-14-44(16)25-41-22(17-4-6-18(7-5-17)26(29,30)31)40-24(42-25)39-20-10-8-19(9-11-20)27(32,33)34/h2-12,16H,13-15H2,1H3,(H,39,40,41,42)/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?
4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 627.52 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 11685964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).