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

C25H31F6N5O3S — CID 58562498

IUPAC3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide
SMILESCCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H31F6N5O3S/c1-2-20(35-40(38,39)25(29,30)31)15-3-6-18(7-4-15)36-12-17(13-36)34-23(37)10-9-22-19-11-16(24(26,27)28)5-8-21(19)32-14-33-22/h5,8,11,14-15,17-18,20,35H,2-4,6-7,9-10,12-13H2,1H3,(H,34,37)
InChIKeyUFLWFRAAEUXZBY-UHFFFAOYSA-N
MW595.61 g/mol
LogP4.16
Rot. Bonds9

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

3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide (PubChem CID 58562498) has the molecular formula C25H31F6N5O3S and a molecular weight of 595.61 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide
PubChem CID58562498
Molecular FormulaC25H31F6N5O3S
Molecular Weight595.61 g/mol
Exact Mass595.21
IUPAC Name3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide
SMILESCCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H31F6N5O3S/c1-2-20(35-40(38,39)25(29,30)31)15-3-6-18(7-4-15)36-12-17(13-36)34-23(37)10-9-22-19-11-16(24(26,27)28)5-8-21(19)32-14-33-22/h5,8,11,14-15,17-18,20,35H,2-4,6-7,9-10,12-13H2,1H3,(H,34,37)
InChIKeyUFLWFRAAEUXZBY-UHFFFAOYSA-N
XLogP4.16
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-741672
CID 154572822
n-((1r,2s,5r)-5-(Tert-butylamino)-2-((s)-2-oxo-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-1-yl)cyclohexyl)acetamide
CID 23725180
Bms-681
CID 68764898
(s)-1-((1s,2s,4r)-2-Isopropyl-4-(isopropyl(methyl)amino)cyclohexyl)-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-2-one
CID 16064151
N-((1r,2s,5r)-5-(isopropyl(methyl)amino)-2-((s)-2-oxo-3-((6-(trifluoromethyl)quinazolin-4-yl)amino)pyrrolidin-1-yl)cyclohexyl)acetamide
CID 23725177
(S)-1-((1S,2R,4R)-2-ethyl-4-(isopropyl(methyl)amino)-cyclohexyl)-3-(6-(trifluoromethyl)quinazolin-4-ylamino)pyrrolidin-2-one
CID 68764925
(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68772423
N-((1R,2S,5R)-5-(methylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794583
N-((1R,2S,5R)-5-(dimethylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794585
N-((1R,2S,5R)-5-(isopropylamino)-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794624
N-((1R,2S,5R)-5-amino-2-((3S)-2-oxo-3-((6-(trifluoromethyl)-4-quinazolinyl)amino)-1-pyrrolidinyl)cyclohexyl)acetamide
CID 24794656
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24879308

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide?
The IUPAC name of 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide (CID 58562498) is 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide.
What is the SMILES notation for 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide?
The canonical SMILES for 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide is CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide?
The InChIKey is UFLWFRAAEUXZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F6N5O3S/c1-2-20(35-40(38,39)25(29,30)31)15-3-6-18(7-4-15)36-12-17(13-36)34-23(37)10-9-22-19-11-16(24(26,27)28)5-8-21(19)32-14-33-22/h5,8,11,14-15,17-18,20,35H,2-4,6-7,9-10,12-13H2,1H3,(H,34,37).
What are the key properties of 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide?
3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide has a molecular weight of 595.61 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide is sourced from PubChem (CID 58562498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).