N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide

C25H17F6N3O3S — CID 161424774

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1[nH]c(=S(=O)=O)ncc1-c1cccc2ccccc12
InChIInChI=1S/C25H17F6N3O3S/c1-34(13-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31)22(35)21-20(12-32-23(33-21)38(36)37)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,33H,13H2,1H3
InChIKeySDYVTSOMYWFMGP-UHFFFAOYSA-N
MW553.48 g/mol
LogP5.95
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide (PubChem CID 161424774) has the molecular formula C25H17F6N3O3S and a molecular weight of 553.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide
PubChem CID161424774
Molecular FormulaC25H17F6N3O3S
Molecular Weight553.48 g/mol
Exact Mass553.09
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1[nH]c(=S(=O)=O)ncc1-c1cccc2ccccc12
InChIInChI=1S/C25H17F6N3O3S/c1-34(13-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31)22(35)21-20(12-32-23(33-21)38(36)37)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,33H,13H2,1H3
InChIKeySDYVTSOMYWFMGP-UHFFFAOYSA-N
XLogP5.95
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol
CID 159823645
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-8-oxo-5-phenyl-7H-1,7-naphthyridine-6-carboxamide
CID 10458817
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-naphthalen-1-yl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 139821907
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-10-naphthalen-1-yl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 139827766
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 142667584
2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenylpyrimidine-4-carboxamide;N,N-dimethylformamide
CID 159797244
[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
CID 158282146
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54299681
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54231163
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
CID 54244080
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
CID 54009887
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-methoxyphenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 23502810

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide (CID 161424774) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1[nH]c(=S(=O)=O)ncc1-c1cccc2ccccc12.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide?
The InChIKey is SDYVTSOMYWFMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O3S/c1-34(13-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31)22(35)21-20(12-32-23(33-21)38(36)37)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,33H,13H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide has a molecular weight of 553.48 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 161424774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).