N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide

C23H29F3N6O2 — CID 54769532

IUPACN,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H29F3N6O2/c1-31(2)22(34)14-3-6-17(7-4-14)32-11-16(12-32)30-20(33)10-27-21-18-9-15(23(24,25)26)5-8-19(18)28-13-29-21/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,30,33)(H,27,28,29)
InChIKeyGIYOENVVCBLRNN-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.51
Rot. Bonds6

About N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide

N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide (PubChem CID 54769532) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
PubChem CID54769532
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC NameN,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H29F3N6O2/c1-31(2)22(34)14-3-6-17(7-4-14)32-11-16(12-32)30-20(33)10-27-21-18-9-15(23(24,25)26)5-8-19(18)28-13-29-21/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,30,33)(H,27,28,29)
InChIKeyGIYOENVVCBLRNN-UHFFFAOYSA-N
XLogP2.51
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide (CID 54769532) is N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide is CN(C)C(=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is GIYOENVVCBLRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-31(2)22(34)14-3-6-17(7-4-14)32-11-16(12-32)30-20(33)10-27-21-18-9-15(23(24,25)26)5-8-19(18)28-13-29-21/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,30,33)(H,27,28,29).
What are the key properties of N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide?
N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 54769532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).