(3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one

C24H32F3N5O — CID 68764890

IUPAC(3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCCC[C@@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C24H32F3N5O/c1-4-5-15-12-17(31(2)3)7-9-21(15)32-11-10-20(23(32)33)30-22-18-13-16(24(25,26)27)6-8-19(18)28-14-29-22/h6,8,13-15,17,20-21H,4-5,7,9-12H2,1-3H3,(H,28,29,30)/t15-,17-,20+,21+/m1/s1
InChIKeyIUMMGHHWZNCPLL-SLWXAUBPSA-N
MW463.55 g/mol
LogP4.56
Rot. Bonds6

About (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one

(3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (PubChem CID 68764890) has the molecular formula C24H32F3N5O and a molecular weight of 463.55 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
PubChem CID68764890
Molecular FormulaC24H32F3N5O
Molecular Weight463.55 g/mol
Exact Mass463.26
IUPAC Name(3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCCC[C@@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C24H32F3N5O/c1-4-5-15-12-17(31(2)3)7-9-21(15)32-11-10-20(23(32)33)30-22-18-13-16(24(25,26)27)6-8-19(18)28-14-29-22/h6,8,13-15,17,20-21H,4-5,7,9-12H2,1-3H3,(H,28,29,30)/t15-,17-,20+,21+/m1/s1
InChIKeyIUMMGHHWZNCPLL-SLWXAUBPSA-N
XLogP4.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(1S,2R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 42606673
1-[(1S,2R,4R)-4-(tert-butylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68766261
(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68770874
(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
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)-3-[[6-(2-methoxyphenyl)quinazolin-4-yl]amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one
CID 68765678
(3S)-1-[(1S,2S,4R)-4-(tert-butylamino)-2-propan-2-ylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 177125054
N-[(1R,2S)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
CID 67181859
acetamide;(3S)-1-(4-aminocyclohexyl)-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 143618952
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
(3S)-3-[(6-chloroquinazolin-4-yl)amino]-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]pyrrolidin-2-one
CID 68767235
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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (CID 68764890) is (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is CCC[C@@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is IUMMGHHWZNCPLL-SLWXAUBPSA-N. The full InChI is InChI=1S/C24H32F3N5O/c1-4-5-15-12-17(31(2)3)7-9-21(15)32-11-10-20(23(32)33)30-22-18-13-16(24(25,26)27)6-8-19(18)28-14-29-22/h6,8,13-15,17,20-21H,4-5,7,9-12H2,1-3H3,(H,28,29,30)/t15-,17-,20+,21+/m1/s1.
What are the key properties of (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
(3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 463.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2R,4R)-4-(dimethylamino)-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 68764890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).