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

C24H28ClF3N8 — CID 11533727

IUPAC6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ncccc3Cl)CC2)n1)C(C)C
InChIInChI=1S/C24H28ClF3N8/c1-4-36(16(2)3)23-32-21(30-18-9-7-17(8-10-18)24(26,27)28)31-22(33-23)35-14-12-34(13-15-35)20-19(25)6-5-11-29-20/h5-11,16H,4,12-15H2,1-3H3,(H,30,31,32,33)
InChIKeyRKRBZRDGCUSPHT-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.24
Rot. Bonds7

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

6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 11533727) has the molecular formula C24H28ClF3N8 and a molecular weight of 520.99 g/mol. Its IUPAC name is 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID11533727
Molecular FormulaC24H28ClF3N8
Molecular Weight520.99 g/mol
Exact Mass520.21
IUPAC Name6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ncccc3Cl)CC2)n1)C(C)C
InChIInChI=1S/C24H28ClF3N8/c1-4-36(16(2)3)23-32-21(30-18-9-7-17(8-10-18)24(26,27)28)31-22(33-23)35-14-12-34(13-15-35)20-19(25)6-5-11-29-20/h5-11,16H,4,12-15H2,1-3H3,(H,30,31,32,33)
InChIKeyRKRBZRDGCUSPHT-UHFFFAOYSA-N
XLogP5.24
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-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 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 11533727) is 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is CCN(c1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ncccc3Cl)CC2)n1)C(C)C.
What is the InChIKey of 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is RKRBZRDGCUSPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N8/c1-4-36(16(2)3)23-32-21(30-18-9-7-17(8-10-18)24(26,27)28)31-22(33-23)35-14-12-34(13-15-35)20-19(25)6-5-11-29-20/h5-11,16H,4,12-15H2,1-3H3,(H,30,31,32,33).
What are the key properties of 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 520.99 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-4-N-ethyl-4-N-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11533727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).