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

C25H22ClF3N4O3 — CID 136965011

IUPACN-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c(-c2nc(-c3ccc(OCC4CC4)cc3)nc(=O)[nH]2)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H22ClF3N4O3/c26-19-8-3-15(12-30-22(34)24(9-10-24)25(27,28)29)11-18(19)21-31-20(32-23(35)33-21)16-4-6-17(7-5-16)36-13-14-1-2-14/h3-8,11,14H,1-2,9-10,12-13H2,(H,30,34)(H,31,32,33,35)
InChIKeyZLXCYUUQKVVZOU-UHFFFAOYSA-N
MW518.92 g/mol
LogP4.90
Rot. Bonds8

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

N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 136965011) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID136965011
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC NameN-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c(-c2nc(-c3ccc(OCC4CC4)cc3)nc(=O)[nH]2)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H22ClF3N4O3/c26-19-8-3-15(12-30-22(34)24(9-10-24)25(27,28)29)11-18(19)21-31-20(32-23(35)33-21)16-4-6-17(7-5-16)36-13-14-1-2-14/h3-8,11,14H,1-2,9-10,12-13H2,(H,30,34)(H,31,32,33,35)
InChIKeyZLXCYUUQKVVZOU-UHFFFAOYSA-N
XLogP4.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.92
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 136964914
N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethylbutanamide
CID 136964969
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-[[3-[4-(3-tert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 137053333
6-[2-chloro-5-(4-ethyl-3-oxohexyl)phenyl]-4-[4-(cyclopropylmethoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 159672662
N-[[4-chloro-3-[4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137005214
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-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 136964926
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
4-chloro-5-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]-N,N,2-trimethylbenzamide
CID 136964905
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974
6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one
CID 149102096

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of 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) is N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(NCc1ccc(Cl)c(-c2nc(-c3ccc(OCC4CC4)cc3)nc(=O)[nH]2)c1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is ZLXCYUUQKVVZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c26-19-8-3-15(12-30-22(34)24(9-10-24)25(27,28)29)11-18(19)21-31-20(32-23(35)33-21)16-4-6-17(7-5-16)36-13-14-1-2-14/h3-8,11,14H,1-2,9-10,12-13H2,(H,30,34)(H,31,32,33,35).
What are the key properties of N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 518.92 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 136965011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).