4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide

C27H33ClF3N11O2 — CID 11192994

IUPAC4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C27H33ClF3N11O2/c28-20-4-1-13(27(29,30)31)5-21(20)37-23(44)19-3-2-18(8-22(19)43)36-24-38-25(41-9-14(32)6-15(33)10-41)40-26(39-24)42-11-16(34)7-17(35)12-42/h1-5,8,14-17,43H,6-7,9-12,32-35H2,(H,37,44)(H,36,38,39,40)/t14-,15+,16-,17+
InChIKeyQTSUMVSPWQMMOF-WNKDZCFJSA-N
MW636.08 g/mol
LogP1.97
Rot. Bonds6

About 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide

4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide (PubChem CID 11192994) has the molecular formula C27H33ClF3N11O2 and a molecular weight of 636.08 g/mol. Its IUPAC name is 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide
PubChem CID11192994
Molecular FormulaC27H33ClF3N11O2
Molecular Weight636.08 g/mol
Exact Mass635.25
IUPAC Name4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C27H33ClF3N11O2/c28-20-4-1-13(27(29,30)31)5-21(20)37-23(44)19-3-2-18(8-22(19)43)36-24-38-25(41-9-14(32)6-15(33)10-41)40-26(39-24)42-11-16(34)7-17(35)12-42/h1-5,8,14-17,43H,6-7,9-12,32-35H2,(H,37,44)(H,36,38,39,40)/t14-,15+,16-,17+
InChIKeyQTSUMVSPWQMMOF-WNKDZCFJSA-N
XLogP1.97
TPSA210.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.08
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide?
The IUPAC name of 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide (CID 11192994) is 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide.
What is the SMILES notation for 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide?
The canonical SMILES for 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide?
The InChIKey is QTSUMVSPWQMMOF-WNKDZCFJSA-N. The full InChI is InChI=1S/C27H33ClF3N11O2/c28-20-4-1-13(27(29,30)31)5-21(20)37-23(44)19-3-2-18(8-22(19)43)36-24-38-25(41-9-14(32)6-15(33)10-41)40-26(39-24)42-11-16(34)7-17(35)12-42/h1-5,8,14-17,43H,6-7,9-12,32-35H2,(H,37,44)(H,36,38,39,40)/t14-,15+,16-,17+.
What are the key properties of 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide?
4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide has a molecular weight of 636.08 g/mol, XLogP of 1.97, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide is sourced from PubChem (CID 11192994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).