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

C29H34ClFN4O3 — CID 157470405

IUPAC6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
SMILESCCC[C@@H](C)Oc1ccc(-c2nc(-c3cc(CCC(=O)C4(CF)CCCCC4)ccc3Cl)[nH]c(=O)n2)cn1
InChIInChI=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-/m1/s1
InChIKeyBUYUHPIGSKXOHC-LJQANCHMSA-N
MW541.07 g/mol
LogP6.54
Rot. Bonds11

About 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2R)-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-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one (PubChem CID 157470405) 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-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
PubChem CID157470405
Molecular FormulaC29H34ClFN4O3
Molecular Weight541.07 g/mol
Exact Mass540.23
IUPAC Name6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
SMILESCCC[C@@H](C)Oc1ccc(-c2nc(-c3cc(CCC(=O)C4(CF)CCCCC4)ccc3Cl)[nH]c(=O)n2)cn1
InChIInChI=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-/m1/s1
InChIKeyBUYUHPIGSKXOHC-LJQANCHMSA-N
XLogP6.54
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2R)-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-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one (CID 157470405) is 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2R)-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-[(2R)-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-[(2R)-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-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?
The InChIKey is BUYUHPIGSKXOHC-LJQANCHMSA-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-/m1/s1.
What are the key properties of 6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2R)-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-[(2R)-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-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 157470405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).