N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C28H26F3N5OS — CID 3143992

IUPACN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCc3ccccc3-4)c2C)cc1
InChIInChI=1S/C28H26F3N5OS/c1-16-8-10-19(11-9-16)14-36-18(3)24(17(2)35-36)32-23(37)15-38-27-33-25-21-7-5-4-6-20(21)12-13-22(25)26(34-27)28(29,30)31/h4-11H,12-15H2,1-3H3,(H,32,37)
InChIKeyWNOMREJUGNFCFB-UHFFFAOYSA-N
MW537.61 g/mol
LogP6.16
Rot. Bonds6

About N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 3143992) has the molecular formula C28H26F3N5OS and a molecular weight of 537.61 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID3143992
Molecular FormulaC28H26F3N5OS
Molecular Weight537.61 g/mol
Exact Mass537.18
IUPAC NameN-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCc3ccccc3-4)c2C)cc1
InChIInChI=1S/C28H26F3N5OS/c1-16-8-10-19(11-9-16)14-36-18(3)24(17(2)35-36)32-23(37)15-38-27-33-25-21-7-5-4-6-20(21)12-13-22(25)26(34-27)28(29,30)31/h4-11H,12-15H2,1-3H3,(H,32,37)
InChIKeyWNOMREJUGNFCFB-UHFFFAOYSA-N
XLogP6.16
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141795
N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143988
N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141799
N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1373893
diethyl 3-methyl-5-[[2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 17095479
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
CID 993900
N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2946947
1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
CID 1142149
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3144007
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 19337840
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-fluorobenzamide
CID 17088839

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 3143992) is N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is Cc1ccc(Cn2nc(C)c(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCc3ccccc3-4)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is WNOMREJUGNFCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5OS/c1-16-8-10-19(11-9-16)14-36-18(3)24(17(2)35-36)32-23(37)15-38-27-33-25-21-7-5-4-6-20(21)12-13-22(25)26(34-27)28(29,30)31/h4-11H,12-15H2,1-3H3,(H,32,37).
What are the key properties of N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 537.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3143992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).