N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide

C26H32F3N5O2 — CID 58562887

IUPACN-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESO=C(CCc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(N3CCCCC3=O)CC2)C1
InChIInChI=1S/C26H32F3N5O2/c27-26(28,29)17-4-9-22-21(13-17)23(31-16-30-22)10-11-24(35)32-18-14-33(15-18)19-5-7-20(8-6-19)34-12-2-1-3-25(34)36/h4,9,13,16,18-20H,1-3,5-8,10-12,14-15H2,(H,32,35)
InChIKeyZRZLMCLCORXSJY-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.71
Rot. Bonds6

About N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide

N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (PubChem CID 58562887) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
PubChem CID58562887
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC NameN-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESO=C(CCc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(N3CCCCC3=O)CC2)C1
InChIInChI=1S/C26H32F3N5O2/c27-26(28,29)17-4-9-22-21(13-17)23(31-16-30-22)10-11-24(35)32-18-14-33(15-18)19-5-7-20(8-6-19)34-12-2-1-3-25(34)36/h4,9,13,16,18-20H,1-3,5-8,10-12,14-15H2,(H,32,35)
InChIKeyZRZLMCLCORXSJY-UHFFFAOYSA-N
XLogP3.71
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The IUPAC name of N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (CID 58562887) is N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.
What is the SMILES notation for N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The canonical SMILES for N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is O=C(CCc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(N3CCCCC3=O)CC2)C1.
What is the InChIKey of N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The InChIKey is ZRZLMCLCORXSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c27-26(28,29)17-4-9-22-21(13-17)23(31-16-30-22)10-11-24(35)32-18-14-33(15-18)19-5-7-20(8-6-19)34-12-2-1-3-25(34)36/h4,9,13,16,18-20H,1-3,5-8,10-12,14-15H2,(H,32,35).
What are the key properties of N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide has a molecular weight of 503.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-oxopiperidin-1-yl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is sourced from PubChem (CID 58562887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).