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

C27H28ClFN4O2 — CID 137159743

IUPACN-[[4-chloro-3-[4-[3-(1-methylcyclopropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(fluoromethyl)cyclopentane-1-carboxamide
SMILESCC1(c2cccc(-c3nc(-c4cc(CNC(=O)C5(CF)CCCC5)ccc4Cl)[nH]c(=O)n3)c2)CC1
InChIInChI=1S/C27H28ClFN4O2/c1-26(11-12-26)19-6-4-5-18(14-19)22-31-23(33-25(35)32-22)20-13-17(7-8-21(20)28)15-30-24(34)27(16-29)9-2-3-10-27/h4-8,13-14H,2-3,9-12,15-16H2,1H3,(H,30,34)(H,31,32,33,35)
InChIKeyKOCAUCKCDKILHV-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.35
Rot. Bonds7

About 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

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 (PubChem CID 137159743) has the molecular formula C27H28ClFN4O2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[3-(1-methylcyclopropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(fluoromethyl)cyclopentane-1-carboxamide
PubChem CID137159743
Molecular FormulaC27H28ClFN4O2
Molecular Weight495.00 g/mol
Exact Mass494.19
IUPAC NameN-[[4-chloro-3-[4-[3-(1-methylcyclopropyl)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(fluoromethyl)cyclopentane-1-carboxamide
SMILESCC1(c2cccc(-c3nc(-c4cc(CNC(=O)C5(CF)CCCC5)ccc4Cl)[nH]c(=O)n3)c2)CC1
InChIInChI=1S/C27H28ClFN4O2/c1-26(11-12-26)19-6-4-5-18(14-19)22-31-23(33-25(35)32-22)20-13-17(7-8-21(20)28)15-30-24(34)27(16-29)9-2-3-10-27/h4-8,13-14H,2-3,9-12,15-16H2,1H3,(H,30,34)(H,31,32,33,35)
InChIKeyKOCAUCKCDKILHV-UHFFFAOYSA-N
XLogP5.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.35
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
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
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
(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-fluoro-4-methylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
CID 167305080
(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-ethylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 136965048
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-(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-[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]-N-methyl-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 136964752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2cccc(-c3nc(-c4cc(CNC(=O)C5(CF)CCCC5)ccc4Cl)[nH]c(=O)n3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is KOCAUCKCDKILHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O2/c1-26(11-12-26)19-6-4-5-18(14-19)22-31-23(33-25(35)32-22)20-13-17(7-8-21(20)28)15-30-24(34)27(16-29)9-2-3-10-27/h4-8,13-14H,2-3,9-12,15-16H2,1H3,(H,30,34)(H,31,32,33,35).
What are the key properties of 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?
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 has a molecular weight of 495.00 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137159743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).