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

C27H26ClF3N8 — CID 11664033

IUPAC4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1c1nc(NCc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H26ClF3N8/c1-18-17-38(23-22(28)8-5-13-32-23)14-15-39(18)26-36-24(33-16-19-6-3-2-4-7-19)35-25(37-26)34-21-11-9-20(10-12-21)27(29,30)31/h2-13,18H,14-17H2,1H3,(H2,33,34,35,36,37)/t18-/m1/s1
InChIKeyGRWIWYVKPSMTJW-GOSISDBHSA-N
MW555.01 g/mol
LogP6.01
Rot. Bonds7

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

4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 11664033) has the molecular formula C27H26ClF3N8 and a molecular weight of 555.01 g/mol. Its IUPAC name is 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID11664033
Molecular FormulaC27H26ClF3N8
Molecular Weight555.01 g/mol
Exact Mass554.19
IUPAC Name4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1c1nc(NCc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H26ClF3N8/c1-18-17-38(23-22(28)8-5-13-32-23)14-15-39(18)26-36-24(33-16-19-6-3-2-4-7-19)35-25(37-26)34-21-11-9-20(10-12-21)27(29,30)31/h2-13,18H,14-17H2,1H3,(H2,33,34,35,36,37)/t18-/m1/s1
InChIKeyGRWIWYVKPSMTJW-GOSISDBHSA-N
XLogP6.01
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 11664033) is 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc(NCc2ccccc2)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is GRWIWYVKPSMTJW-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26ClF3N8/c1-18-17-38(23-22(28)8-5-13-32-23)14-15-39(18)26-36-24(33-16-19-6-3-2-4-7-19)35-25(37-26)34-21-11-9-20(10-12-21)27(29,30)31/h2-13,18H,14-17H2,1H3,(H2,33,34,35,36,37)/t18-/m1/s1.
What are the key properties of 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 555.01 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11664033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).