6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one

C29H34ClFN4O3 — CID 157470404

About 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one

6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one (PubChem CID 157470404) has the molecular formula C29H34ClFN4O3 and a molecular weight of 541.07 g/mol. Its IUPAC name is 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

• Compound Name: 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
• PubChem CID: 157470404
• Molecular Formula: C29H34ClFN4O3
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.23
• IUPAC Name: 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
• SMILES: CCC[C@H](C)Oc1ccc(-c2nc(-c3cc(CCC(=O)C4(CF)CCCCC4)ccc3Cl)[nH]c(=O)n2)cn1
• InChI: InChI=1S/C29H34ClFN4O3/c1-3-7-19(2)38-25-13-10-21(17-32-25)26-33-27(35-28(37)34-26)22-16-20(8-11-23(22)30)9-12-24(36)29(18-31)14-5-4-6-15-29/h8,10-11,13,16-17,19H,3-7,9,12,14-15,18H2,1-2H3,(H,33,34,35,37)/t19-/m0/s1
• InChIKey: BUYUHPIGSKXOHC-IBGZPJMESA-N
• XLogP: 6.54
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?

The IUPAC name of 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one (CID 157470404) is 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one.

What is the SMILES notation for 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?

The canonical SMILES for 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one is CCC[C@H](C)Oc1ccc(-c2nc(-c3cc(CCC(=O)C4(CF)CCCCC4)ccc3Cl)[nH]c(=O)n2)cn1.

What is the InChIKey of 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?

The InChIKey is BUYUHPIGSKXOHC-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34ClFN4O3/c1-3-7-19(2)38-25-13-10-21(17-32-25)26-33-27(35-28(37)34-26)22-16-20(8-11-23(22)30)9-12-24(36)29(18-31)14-5-4-6-15-29/h8,10-11,13,16-17,19H,3-7,9,12,14-15,18H2,1-2H3,(H,33,34,35,37)/t19-/m0/s1.

What are the key properties of 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?

6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one has a molecular weight of 541.07 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 157470404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).