2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide

C28H31F6N3O3 — CID 59840084

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H31F6N3O3/c1-26(2,19-13-20(27(29,30)31)15-21(14-19)28(32,33)34)24(38)35(3)23-17-37(25(39)36-9-11-40-12-10-36)16-22(23)18-7-5-4-6-8-18/h4-8,13-15,22-23H,9-12,16-17H2,1-3H3/t22-,23+/m0/s1
InChIKeyVYBLUTNTAVEZJZ-XZOQPEGZSA-N
MW571.56 g/mol
LogP5.38
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide (PubChem CID 59840084) has the molecular formula C28H31F6N3O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide
PubChem CID59840084
Molecular FormulaC28H31F6N3O3
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H31F6N3O3/c1-26(2,19-13-20(27(29,30)31)15-21(14-19)28(32,33)34)24(38)35(3)23-17-37(25(39)36-9-11-40-12-10-36)16-22(23)18-7-5-4-6-8-18/h4-8,13-15,22-23H,9-12,16-17H2,1-3H3/t22-,23+/m0/s1
InChIKeyVYBLUTNTAVEZJZ-XZOQPEGZSA-N
XLogP5.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Doxapram
CID 3156
Dextromoramide
CID 92943
1-((3R)-3-Methyl-4-(4-morpholinyl)-1-oxo-2,2-diphenylbutyl)pyrrolidine
CID 10453145
Racemoramide
CID 9648
(3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethylpropanamido)-4-(4-fluorophenyl)-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 52940879
N-((3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl)-2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethylpropanamide
CID 52943089
2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4-fluorophenyl)-1-(4-(methylsulfonyl)piperazine-1-carbonyl)pyrrolidin-3-yl)-N,2-dimethylpropanamide
CID 52943090
(3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethylpropanamido)-4-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 52946726
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-((3R,4S)-1-(4-(methylsulfonyl)piperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl)propanamide
CID 52947688
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
CID 73212437
2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]propanamide
CID 73212439
2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[(1S)-2-[methyl(2-morpholin-4-ylethyl)amino]-2-oxo-1-phenylethyl]propanamide
CID 73212515

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide (CID 59840084) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide?
The InChIKey is VYBLUTNTAVEZJZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H31F6N3O3/c1-26(2,19-13-20(27(29,30)31)15-21(14-19)28(32,33)34)24(38)35(3)23-17-37(25(39)36-9-11-40-12-10-36)16-22(23)18-7-5-4-6-8-18/h4-8,13-15,22-23H,9-12,16-17H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide has a molecular weight of 571.56 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4R)-1-(morpholine-4-carbonyl)-4-phenylpyrrolidin-3-yl]propanamide is sourced from PubChem (CID 59840084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).