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

C29H34ClFN4O2 — CID 137159777

IUPACN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide
SMILESCC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)C4(CF)CCCCCC4)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C29H34ClFN4O2/c1-28(2,3)21-10-8-9-20(16-21)24-33-25(35-27(37)34-24)22-15-19(11-12-23(22)30)17-32-26(36)29(18-31)13-6-4-5-7-14-29/h8-12,15-16H,4-7,13-14,17-18H2,1-3H3,(H,32,36)(H,33,34,35,37)
InChIKeyRZRUMPGGDVNQJO-UHFFFAOYSA-N
MW525.07 g/mol
LogP6.38
Rot. Bonds6

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

N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide (PubChem CID 137159777) has the molecular formula C29H34ClFN4O2 and a molecular weight of 525.07 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-(fluoromethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide
PubChem CID137159777
Molecular FormulaC29H34ClFN4O2
Molecular Weight525.07 g/mol
Exact Mass524.24
IUPAC NameN-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide
SMILESCC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)C4(CF)CCCCCC4)ccc3Cl)[nH]c(=O)n2)c1
InChIInChI=1S/C29H34ClFN4O2/c1-28(2,3)21-10-8-9-20(16-21)24-33-25(35-27(37)34-24)22-15-19(11-12-23(22)30)17-32-26(36)29(18-31)13-6-4-5-7-14-29/h8-12,15-16H,4-7,13-14,17-18H2,1-3H3,(H,32,36)(H,33,34,35,37)
InChIKeyRZRUMPGGDVNQJO-UHFFFAOYSA-N
XLogP6.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-(1-methylcyclopropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(fluoromethyl)cyclopentane-1-carboxamide
CID 137159743
(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-[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-methylcyclopentane-1-carboxamide
CID 136964926
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclobutane-1-carboxamide
CID 136964977
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
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-(3,5-ditert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159699
(2R)-N-[[4-chloro-3-[6-oxo-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
CID 136965053
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

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-(fluoromethyl)cycloheptane-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-(fluoromethyl)cycloheptane-1-carboxamide (CID 137159777) is N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-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-(fluoromethyl)cycloheptane-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-(fluoromethyl)cycloheptane-1-carboxamide is CC(C)(C)c1cccc(-c2nc(-c3cc(CNC(=O)C4(CF)CCCCCC4)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-(fluoromethyl)cycloheptane-1-carboxamide?
The InChIKey is RZRUMPGGDVNQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O2/c1-28(2,3)21-10-8-9-20(16-21)24-33-25(35-27(37)34-24)22-15-19(11-12-23(22)30)17-32-26(36)29(18-31)13-6-4-5-7-14-29/h8-12,15-16H,4-7,13-14,17-18H2,1-3H3,(H,32,36)(H,33,34,35,37).
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-(fluoromethyl)cycloheptane-1-carboxamide?
N-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(fluoromethyl)cycloheptane-1-carboxamide has a molecular weight of 525.07 g/mol, XLogP of 6.38, 6 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-(fluoromethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 137159777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).