N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide

C24H23ClF3N5O3 — CID 137159659

IUPACN-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
SMILESCCOc1ccc(-c2nc(-c3cc(CNC(=O)C4(C(F)(F)F)CCCC4)ccc3Cl)[nH]c(=O)n2)cn1
InChIInChI=1S/C24H23ClF3N5O3/c1-2-36-18-8-6-15(13-29-18)19-31-20(33-22(35)32-19)16-11-14(5-7-17(16)25)12-30-21(34)23(24(26,27)28)9-3-4-10-23/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,34)(H,31,32,33,35)
InChIKeySBJIFJDUHCYMBZ-UHFFFAOYSA-N
MW521.93 g/mol
LogP4.68
Rot. Bonds7

About N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide

N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide (PubChem CID 137159659) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
PubChem CID137159659
Molecular FormulaC24H23ClF3N5O3
Molecular Weight521.93 g/mol
Exact Mass521.14
IUPAC NameN-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
SMILESCCOc1ccc(-c2nc(-c3cc(CNC(=O)C4(C(F)(F)F)CCCC4)ccc3Cl)[nH]c(=O)n2)cn1
InChIInChI=1S/C24H23ClF3N5O3/c1-2-36-18-8-6-15(13-29-18)19-31-20(33-22(35)32-19)16-11-14(5-7-17(16)25)12-30-21(34)23(24(26,27)28)9-3-4-10-23/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,34)(H,31,32,33,35)
InChIKeySBJIFJDUHCYMBZ-UHFFFAOYSA-N
XLogP4.68
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 137053333
N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 136965011
6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
CID 160964661
N-[[4-chloro-3-[4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 136964706
N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159643
N-[[4-chloro-3-[4-[6-(4-methoxybutoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159664
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 136964926
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
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide
CID 136964977
N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide
CID 137159780
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 136964752
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide
CID 137159777

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide (CID 137159659) is N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide is CCOc1ccc(-c2nc(-c3cc(CNC(=O)C4(C(F)(F)F)CCCC4)ccc3Cl)[nH]c(=O)n2)cn1.
What is the InChIKey of N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide?
The InChIKey is SBJIFJDUHCYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3/c1-2-36-18-8-6-15(13-29-18)19-31-20(33-22(35)32-19)16-11-14(5-7-17(16)25)12-30-21(34)23(24(26,27)28)9-3-4-10-23/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,30,34)(H,31,32,33,35).
What are the key properties of N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide?
N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide has a molecular weight of 521.93 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 137159659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).