acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one

C21H27F3N6O2 — CID 143618952

IUPACacetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCC(N)=O.NC1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1
InChIInChI=1S/C19H22F3N5O.C2H5NO/c20-19(21,22)11-1-6-15-14(9-11)17(25-10-24-15)26-16-7-8-27(18(16)28)13-4-2-12(23)3-5-13;1-2(3)4/h1,6,9-10,12-13,16H,2-5,7-8,23H2,(H,24,25,26);1H3,(H2,3,4)/t12?,13?,16-;/m0./s1
InChIKeyNVMMIUANKBTFHI-DIDSQKBWSA-N
MW452.48 g/mol
LogP2.42
Rot. Bonds3

About acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one

acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (PubChem CID 143618952) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Nameacetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
PubChem CID143618952
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Nameacetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCC(N)=O.NC1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1
InChIInChI=1S/C19H22F3N5O.C2H5NO/c20-19(21,22)11-1-6-15-14(9-11)17(25-10-24-15)26-16-7-8-27(18(16)28)13-4-2-12(23)3-5-13;1-2(3)4/h1,6,9-10,12-13,16H,2-5,7-8,23H2,(H,24,25,26);1H3,(H2,3,4)/t12?,13?,16-;/m0./s1
InChIKeyNVMMIUANKBTFHI-DIDSQKBWSA-N
XLogP2.42
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
CID 67181859
2-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
CID 90981307
(3S)-1-[(1S,2R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 42606673
(3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68764890
(3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 177125054
1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68766261
(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 42606912
N'-[6-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]hexyl]decanediamide;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;pyridine
CID 167464088
1-[4-(methoxymethyl)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 69423165
4-[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylic acid
CID 167464625
N-[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethyl]-3-formamidopropanamide;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 178126263
ethyl 4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]phenyl]cyclohexane-1-carboxylate;formic acid
CID 175854055

Frequently Asked Questions

What is the IUPAC name of acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (CID 143618952) is acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is CC(N)=O.NC1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)CC1.
What is the InChIKey of acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is NVMMIUANKBTFHI-DIDSQKBWSA-N. The full InChI is InChI=1S/C19H22F3N5O.C2H5NO/c20-19(21,22)11-1-6-15-14(9-11)17(25-10-24-15)26-16-7-8-27(18(16)28)13-4-2-12(23)3-5-13;1-2(3)4/h1,6,9-10,12-13,16H,2-5,7-8,23H2,(H,24,25,26);1H3,(H2,3,4)/t12?,13?,16-;/m0./s1.
What are the key properties of acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 452.48 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 143618952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).