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

C29H36F3N11O2 — CID 87829253

IUPAC3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)N(c4ccccc4)C(F)(F)F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C29H36F3N11O2/c30-29(31,32)43(23-4-2-1-3-5-23)25(45)12-24(44)17-6-8-22(9-7-17)37-26-38-27(41-13-18(33)10-19(34)14-41)40-28(39-26)42-15-20(35)11-21(36)16-42/h1-9,18-21H,10-16,33-36H2,(H,37,38,39,40)/t18-,19+,20-,21+
InChIKeyLEOUQQRYHMVSLN-FXELSEDVSA-N
MW627.68 g/mol
LogP1.47
Rot. Bonds8

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

3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide (PubChem CID 87829253) has the molecular formula C29H36F3N11O2 and a molecular weight of 627.68 g/mol. Its IUPAC name is 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide
PubChem CID87829253
Molecular FormulaC29H36F3N11O2
Molecular Weight627.68 g/mol
Exact Mass627.30
IUPAC Name3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)N(c4ccccc4)C(F)(F)F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C29H36F3N11O2/c30-29(31,32)43(23-4-2-1-3-5-23)25(45)12-24(44)17-6-8-22(9-7-17)37-26-38-27(41-13-18(33)10-19(34)14-41)40-28(39-26)42-15-20(35)11-21(36)16-42/h1-9,18-21H,10-16,33-36H2,(H,37,38,39,40)/t18-,19+,20-,21+
InChIKeyLEOUQQRYHMVSLN-FXELSEDVSA-N
XLogP1.47
TPSA198.64 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide?
The IUPAC name of 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide (CID 87829253) is 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide.
What is the SMILES notation for 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide?
The canonical SMILES for 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)N(c4ccccc4)C(F)(F)F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide?
The InChIKey is LEOUQQRYHMVSLN-FXELSEDVSA-N. The full InChI is InChI=1S/C29H36F3N11O2/c30-29(31,32)43(23-4-2-1-3-5-23)25(45)12-24(44)17-6-8-22(9-7-17)37-26-38-27(41-13-18(33)10-19(34)14-41)40-28(39-26)42-15-20(35)11-21(36)16-42/h1-9,18-21H,10-16,33-36H2,(H,37,38,39,40)/t18-,19+,20-,21+.
What are the key properties of 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide?
3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide has a molecular weight of 627.68 g/mol, XLogP of 1.47, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-phenyl-N-(trifluoromethyl)propanamide is sourced from PubChem (CID 87829253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).