N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide

C26H29ClF3N5O4 — CID 137159654

About N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide

N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide (PubChem CID 137159654) has the molecular formula C26H29ClF3N5O4 and a molecular weight of 568.00 g/mol. Its IUPAC name is N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide
• PubChem CID: 137159654
• Molecular Formula: C26H29ClF3N5O4
• Molecular Weight: 568.00 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide
• SMILES: CCC[C@H](C)Oc1ccc(-c2nc(-c3cc(CNC(=O)C(CC)(OC)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cn1
• InChI: InChI=1S/C26H29ClF3N5O4/c1-5-7-15(3)39-20-11-9-17(14-31-20)21-33-22(35-24(37)34-21)18-12-16(8-10-19(18)27)13-32-23(36)25(6-2,38-4)26(28,29)30/h8-12,14-15H,5-7,13H2,1-4H3,(H,32,36)(H,33,34,35,37)/t15-,25?/m0/s1
• InChIKey: FHFPEYBLOYUWFO-JMTKMGNOSA-N
• XLogP: 5.09
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.00
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide?

The IUPAC name of N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide (CID 137159654) is N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide.

What is the SMILES notation for N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide?

The canonical SMILES for N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide is CCC[C@H](C)Oc1ccc(-c2nc(-c3cc(CNC(=O)C(CC)(OC)C(F)(F)F)ccc3Cl)[nH]c(=O)n2)cn1.

What is the InChIKey of N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide?

The InChIKey is FHFPEYBLOYUWFO-JMTKMGNOSA-N. The full InChI is InChI=1S/C26H29ClF3N5O4/c1-5-7-15(3)39-20-11-9-17(14-31-20)21-33-22(35-24(37)34-21)18-12-16(8-10-19(18)27)13-32-23(36)25(6-2,38-4)26(28,29)30/h8-12,14-15H,5-7,13H2,1-4H3,(H,32,36)(H,33,34,35,37)/t15-,25?/m0/s1.

What are the key properties of N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide?

N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide has a molecular weight of 568.00 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 137159654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).