N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C22H17F4N3OS — CID 1142106

IUPACN-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccc(F)cc1
InChIInChI=1S/C22H17F4N3OS/c23-15-8-5-13(6-9-15)11-27-18(30)12-31-21-28-19-16-4-2-1-3-14(16)7-10-17(19)20(29-21)22(24,25)26/h1-6,8-9H,7,10-12H2,(H,27,30)
InChIKeyYBGPYXVMLITOTR-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.81
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 1142106) has the molecular formula C22H17F4N3OS and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID1142106
Molecular FormulaC22H17F4N3OS
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccc(F)cc1
InChIInChI=1S/C22H17F4N3OS/c23-15-8-5-13(6-9-15)11-27-18(30)12-31-21-28-19-16-4-2-1-3-14(16)7-10-17(19)20(29-21)22(24,25)26/h1-6,8-9H,7,10-12H2,(H,27,30)
InChIKeyYBGPYXVMLITOTR-UHFFFAOYSA-N
XLogP4.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 1142106) is N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is YBGPYXVMLITOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3OS/c23-15-8-5-13(6-9-15)11-27-18(30)12-31-21-28-19-16-4-2-1-3-14(16)7-10-17(19)20(29-21)22(24,25)26/h1-6,8-9H,7,10-12H2,(H,27,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 447.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1142106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).