(2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide

C25H23F2N7O — CID 41284505

IUPAC(2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide
SMILESC[C@H](Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H23F2N7O/c1-16(22(35)28-15-17-9-3-2-4-10-17)29-23-32-24(30-20-13-7-5-11-18(20)26)34-25(33-23)31-21-14-8-6-12-19(21)27/h2-14,16H,15H2,1H3,(H,28,35)(H3,29,30,31,32,33,34)/t16-/m0/s1
InChIKeyWNDQOXORYKIDHS-INIZCTEOSA-N
MW475.50 g/mol
LogP4.75
Rot. Bonds9

About (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide

(2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide (PubChem CID 41284505) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide
PubChem CID41284505
Molecular FormulaC25H23F2N7O
Molecular Weight475.50 g/mol
Exact Mass475.19
IUPAC Name(2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide
SMILESC[C@H](Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H23F2N7O/c1-16(22(35)28-15-17-9-3-2-4-10-17)29-23-32-24(30-20-13-7-5-11-18(20)26)34-25(33-23)31-21-14-8-6-12-19(21)27/h2-14,16H,15H2,1H3,(H,28,35)(H3,29,30,31,32,33,34)/t16-/m0/s1
InChIKeyWNDQOXORYKIDHS-INIZCTEOSA-N
XLogP4.75
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide with MolForge

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Related Compounds

(2R)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methylphenyl)propanamide
CID 41284487
(2S)-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 41284480
2-(2-fluoroanilino)-N-(furan-2-ylmethyl)propanamide
CID 43088644
N-benzyl-2-[2-(difluoromethylsulfonyl)anilino]propanamide
CID 133298500
(2R)-2-anilino-N-[(4-chlorophenyl)methyl]propanamide
CID 25346914
(2R)-N-benzyl-2-[(2-methylsulfanylphenyl)carbamoylamino]propanamide
CID 94652235
2-(2-fluoroanilino)-N-pentylpropanamide
CID 43113406
N-benzyl-2-(4-tert-butylanilino)propanamide
CID 134062813
(2R)-2-(2-fluoroanilino)-N-naphthalen-1-ylpropanamide
CID 7872612
N-benzyl-2-methylpropanamide;methane
CID 160760567
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
(2S)-N-benzyl-2-[(R)-(2-fluorophenyl)methylsulfinyl]propanamide
CID 95599409

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide?
The IUPAC name of (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide (CID 41284505) is (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide is C[C@H](Nc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide?
The InChIKey is WNDQOXORYKIDHS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-16(22(35)28-15-17-9-3-2-4-10-17)29-23-32-24(30-20-13-7-5-11-18(20)26)34-25(33-23)31-21-14-8-6-12-19(21)27/h2-14,16H,15H2,1H3,(H,28,35)(H3,29,30,31,32,33,34)/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide?
(2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide has a molecular weight of 475.50 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide is sourced from PubChem (CID 41284505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).