N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide

C25H33F3N6O2 — CID 54771300

IUPACN-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide
SMILESCCCC(=O)N(C)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H33F3N6O2/c1-3-4-23(36)33(2)18-6-8-19(9-7-18)34-13-17(14-34)32-22(35)12-29-24-20-11-16(25(26,27)28)5-10-21(20)30-15-31-24/h5,10-11,15,17-19H,3-4,6-9,12-14H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyINGTZRBKIRUTNF-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.43
Rot. Bonds8

About N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide

N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide (PubChem CID 54771300) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide.

Molecular Properties

Compound NameN-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide
PubChem CID54771300
Molecular FormulaC25H33F3N6O2
Molecular Weight506.57 g/mol
Exact Mass506.26
IUPAC NameN-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide
SMILESCCCC(=O)N(C)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H33F3N6O2/c1-3-4-23(36)33(2)18-6-8-19(9-7-18)34-13-17(14-34)32-22(35)12-29-24-20-11-16(25(26,27)28)5-10-21(20)30-15-31-24/h5,10-11,15,17-19H,3-4,6-9,12-14H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyINGTZRBKIRUTNF-UHFFFAOYSA-N
XLogP3.43
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide?
The IUPAC name of N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide (CID 54771300) is N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide.
What is the SMILES notation for N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide?
The canonical SMILES for N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide is CCCC(=O)N(C)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide?
The InChIKey is INGTZRBKIRUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c1-3-4-23(36)33(2)18-6-8-19(9-7-18)34-13-17(14-34)32-22(35)12-29-24-20-11-16(25(26,27)28)5-10-21(20)30-15-31-24/h5,10-11,15,17-19H,3-4,6-9,12-14H2,1-2H3,(H,32,35)(H,29,30,31).
What are the key properties of N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide?
N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide has a molecular weight of 506.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide is sourced from PubChem (CID 54771300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).