N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide

C26H31F6N5O2 — CID 58562589

IUPACN-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(NC(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H31F6N5O2/c1-2-20(36-24(39)26(30,31)32)15-3-6-18(7-4-15)37-12-17(13-37)35-23(38)10-9-22-19-11-16(25(27,28)29)5-8-21(19)33-14-34-22/h5,8,11,14-15,17-18,20H,2-4,6-7,9-10,12-13H2,1H3,(H,35,38)(H,36,39)
InChIKeyCFSXFHPJJURMGE-UHFFFAOYSA-N
MW559.56 g/mol
LogP4.40
Rot. Bonds8

About N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide

N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (PubChem CID 58562589) has the molecular formula C26H31F6N5O2 and a molecular weight of 559.56 g/mol. Its IUPAC name is N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
PubChem CID58562589
Molecular FormulaC26H31F6N5O2
Molecular Weight559.56 g/mol
Exact Mass559.24
IUPAC NameN-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(NC(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H31F6N5O2/c1-2-20(36-24(39)26(30,31)32)15-3-6-18(7-4-15)37-12-17(13-37)35-23(38)10-9-22-19-11-16(25(27,28)29)5-8-21(19)33-14-34-22/h5,8,11,14-15,17-18,20H,2-4,6-7,9-10,12-13H2,1H3,(H,35,38)(H,36,39)
InChIKeyCFSXFHPJJURMGE-UHFFFAOYSA-N
XLogP4.40
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The IUPAC name of N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (CID 58562589) is N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.
What is the SMILES notation for N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The canonical SMILES for N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is CCC(NC(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The InChIKey is CFSXFHPJJURMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N5O2/c1-2-20(36-24(39)26(30,31)32)15-3-6-18(7-4-15)37-12-17(13-37)35-23(38)10-9-22-19-11-16(25(27,28)29)5-8-21(19)33-14-34-22/h5,8,11,14-15,17-18,20H,2-4,6-7,9-10,12-13H2,1H3,(H,35,38)(H,36,39).
What are the key properties of N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide has a molecular weight of 559.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[(2,2,2-trifluoroacetyl)amino]propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is sourced from PubChem (CID 58562589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).