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

C22H21ClN4O2 — CID 136964977

IUPACN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)c(-c3nc(-c4ccccc4)nc(=O)[nH]3)c2)CCC1
InChIInChI=1S/C22H21ClN4O2/c1-22(10-5-11-22)20(28)24-13-14-8-9-17(23)16(12-14)19-25-18(26-21(29)27-19)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,24,28)(H,25,26,27,29)
InChIKeyBIGFFJXQAXBDCB-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.96
Rot. Bonds5

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

N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide (PubChem CID 136964977) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide
PubChem CID136964977
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(=O)NCc2ccc(Cl)c(-c3nc(-c4ccccc4)nc(=O)[nH]3)c2)CCC1
InChIInChI=1S/C22H21ClN4O2/c1-22(10-5-11-22)20(28)24-13-14-8-9-17(23)16(12-14)19-25-18(26-21(29)27-19)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,24,28)(H,25,26,27,29)
InChIKeyBIGFFJXQAXBDCB-UHFFFAOYSA-N
XLogP3.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974
N-[[4-chloro-3-[4-[3-(1-methylcyclopropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(fluoromethyl)cyclopentane-1-carboxamide
CID 137159743
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-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide
CID 137159777
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-[[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
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
CID 167305080
N-[[4-chloro-3-[4-(3-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136965048
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
N-[[4-chloro-3-[6-oxo-4-(4-propan-2-yloxyphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136965052
2-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-7-methoxy-2-azaspiro[3.5]nonan-3-one
CID 136964766

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide (CID 136964977) is N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide is CC1(C(=O)NCc2ccc(Cl)c(-c3nc(-c4ccccc4)nc(=O)[nH]3)c2)CCC1.
What is the InChIKey of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide?
The InChIKey is BIGFFJXQAXBDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-22(10-5-11-22)20(28)24-13-14-8-9-17(23)16(12-14)19-25-18(26-21(29)27-19)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,24,28)(H,25,26,27,29).
What are the key properties of N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide?
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 136964977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).