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

C22H29F3N6O3S — CID 54771513

IUPACN-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCN(C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)S(C)(=O)=O
InChIInChI=1S/C22H29F3N6O3S/c1-30(35(2,33)34)16-4-6-17(7-5-16)31-11-15(12-31)29-20(32)10-26-21-18-9-14(22(23,24)25)3-8-19(18)27-13-28-21/h3,8-9,13,15-17H,4-7,10-12H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyKBGGHCSIHRQACX-UHFFFAOYSA-N
MW514.57 g/mol
LogP2.06
Rot. Bonds7

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

N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54771513) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54771513
Molecular FormulaC22H29F3N6O3S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC NameN-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCN(C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)S(C)(=O)=O
InChIInChI=1S/C22H29F3N6O3S/c1-30(35(2,33)34)16-4-6-17(7-5-16)31-11-15(12-31)29-20(32)10-26-21-18-9-14(22(23,24)25)3-8-19(18)27-13-28-21/h3,8-9,13,15-17H,4-7,10-12H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyKBGGHCSIHRQACX-UHFFFAOYSA-N
XLogP2.06
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769072
N-ethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
CID 54769306
N-[1-[4-hydroxy-4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176353
N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176379
N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 123366097
N-[1-[4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54770833
N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769536
N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 123240699
methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate
CID 70642243
N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769074
N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 88547542
1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562511

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54771513) is N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is CN(C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is KBGGHCSIHRQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3S/c1-30(35(2,33)34)16-4-6-17(7-5-16)31-11-15(12-31)29-20(32)10-26-21-18-9-14(22(23,24)25)3-8-19(18)27-13-28-21/h3,8-9,13,15-17H,4-7,10-12H2,1-2H3,(H,29,32)(H,26,27,28).
What are the key properties of N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 514.57 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54771513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).