N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

C28H30ClF3N4O2 — CID 137053333

IUPACN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)C4(C(F)(F)F)CCCCC4)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C28H30ClF3N4O2/c1-26(2,3)19-9-7-8-18(15-19)22-34-23(36-25(38)35-22)20-14-17(10-11-21(20)29)16-33-24(37)27(28(30,31)32)12-5-4-6-13-27/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,33,37)(H,34,35,36,38)
InChIKeyXWGXHTVOQCCNSM-UHFFFAOYSA-N
MW547.02 g/mol
LogP6.58
Rot. Bonds5

About N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide

N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 137053333) has the molecular formula C28H30ClF3N4O2 and a molecular weight of 547.02 g/mol. Its IUPAC name is N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID137053333
Molecular FormulaC28H30ClF3N4O2
Molecular Weight547.02 g/mol
Exact Mass546.20
IUPAC NameN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)C4(C(F)(F)F)CCCCC4)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C28H30ClF3N4O2/c1-26(2,3)19-9-7-8-18(15-19)22-34-23(36-25(38)35-22)20-14-17(10-11-21(20)29)16-33-24(37)27(28(30,31)32)12-5-4-6-13-27/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,33,37)(H,34,35,36,38)
InChIKeyXWGXHTVOQCCNSM-UHFFFAOYSA-N
XLogP6.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.02
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(fluoromethyl)cycloheptane-1-carboxamide
CID 137159777
(2R)-N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 137053331
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-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 136964926
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-[[4-chloro-3-[4-[3-(2-methoxypropan-2-yl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159727
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-[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-(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-(3,5-ditert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159699
4-(3-tert-butylphenyl)-6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-1H-1,3,5-triazin-2-one
CID 158640988
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of 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) is N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)C4(C(F)(F)F)CCCCC4)ccc3Cl)[nH]c(=O)n2)c1.
What is the InChIKey of N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is XWGXHTVOQCCNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O2/c1-26(2,3)19-9-7-8-18(15-19)22-34-23(36-25(38)35-22)20-14-17(10-11-21(20)29)16-33-24(37)27(28(30,31)32)12-5-4-6-13-27/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,33,37)(H,34,35,36,38).
What are the key properties of N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 547.02 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 137053333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).