N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C25H31F3N6O2 — CID 54771066

IUPACN-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCN1C(=O)CCC1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H31F3N6O2/c1-33-21(8-9-23(33)36)15-2-5-18(6-3-15)34-12-17(13-34)32-22(35)11-29-24-19-10-16(25(26,27)28)4-7-20(19)30-14-31-24/h4,7,10,14-15,17-18,21H,2-3,5-6,8-9,11-13H2,1H3,(H,32,35)(H,29,30,31)
InChIKeyZSHYCOIOBDLTRO-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.04
Rot. Bonds6

About N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54771066) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54771066
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC NameN-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCN1C(=O)CCC1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H31F3N6O2/c1-33-21(8-9-23(33)36)15-2-5-18(6-3-15)34-12-17(13-34)32-22(35)11-29-24-19-10-16(25(26,27)28)4-7-20(19)30-14-31-24/h4,7,10,14-15,17-18,21H,2-3,5-6,8-9,11-13H2,1H3,(H,32,35)(H,29,30,31)
InChIKeyZSHYCOIOBDLTRO-UHFFFAOYSA-N
XLogP3.04
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54771066) is N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is CN1C(=O)CCC1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is ZSHYCOIOBDLTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-33-21(8-9-23(33)36)15-2-5-18(6-3-15)34-12-17(13-34)32-22(35)11-29-24-19-10-16(25(26,27)28)4-7-20(19)30-14-31-24/h4,7,10,14-15,17-18,21H,2-3,5-6,8-9,11-13H2,1H3,(H,32,35)(H,29,30,31).
What are the key properties of N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 504.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1-methyl-5-oxopyrrolidin-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54771066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).