N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C27H27F3N6O — CID 54768836

IUPACN-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESN#Cc1ccccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C27H27F3N6O/c28-27(29,30)19-7-10-24-23(11-19)26(34-16-33-24)32-13-25(37)35-20-14-36(15-20)21-8-5-17(6-9-21)22-4-2-1-3-18(22)12-31/h1-4,7,10-11,16-17,20-21H,5-6,8-9,13-15H2,(H,35,37)(H,32,33,34)
InChIKeyPWBWAGXCEDGBQO-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.46
Rot. Bonds6

About N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54768836) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54768836
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC NameN-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESN#Cc1ccccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C27H27F3N6O/c28-27(29,30)19-7-10-24-23(11-19)26(34-16-33-24)32-13-25(37)35-20-14-36(15-20)21-8-5-17(6-9-21)22-4-2-1-3-18(22)12-31/h1-4,7,10-11,16-17,20-21H,5-6,8-9,13-15H2,(H,35,37)(H,32,33,34)
InChIKeyPWBWAGXCEDGBQO-UHFFFAOYSA-N
XLogP4.46
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54768836) is N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is N#Cc1ccccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is PWBWAGXCEDGBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c28-27(29,30)19-7-10-24-23(11-19)26(34-16-33-24)32-13-25(37)35-20-14-36(15-20)21-8-5-17(6-9-21)22-4-2-1-3-18(22)12-31/h1-4,7,10-11,16-17,20-21H,5-6,8-9,13-15H2,(H,35,37)(H,32,33,34).
What are the key properties of N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 508.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54768836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).