3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C23H32F3N3O6 — CID 146136703

IUPAC3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1CN(C(=O)NC(Cc2ccccc2)CN2CCOCC2)CCC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O4.C2HF3O2/c1-16-14-24(8-7-19(16)20(25)26)21(27)22-18(13-17-5-3-2-4-6-17)15-23-9-11-28-12-10-23;3-2(4,5)1(6)7/h2-6,16,18-19H,7-15H2,1H3,(H,22,27)(H,25,26);(H,6,7)
InChIKeyGGYURSISYMGMDM-UHFFFAOYSA-N
MW503.52 g/mol
LogP2.32
Rot. Bonds6

About 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146136703) has the molecular formula C23H32F3N3O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146136703
Molecular FormulaC23H32F3N3O6
Molecular Weight503.52 g/mol
Exact Mass503.22
IUPAC Name3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1CN(C(=O)NC(Cc2ccccc2)CN2CCOCC2)CCC1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O4.C2HF3O2/c1-16-14-24(8-7-19(16)20(25)26)21(27)22-18(13-17-5-3-2-4-6-17)15-23-9-11-28-12-10-23;3-2(4,5)1(6)7/h2-6,16,18-19H,7-15H2,1H3,(H,22,27)(H,25,26);(H,6,7)
InChIKeyGGYURSISYMGMDM-UHFFFAOYSA-N
XLogP2.32
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Methyl [5-(4-ethylphenyl)-1-(morpholin-4-ylcarbonyl)piperidin-3-yl]carbamate
CID 68075447
N-methyl-2-[9-(2-phenylethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746777
1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;2,2,2-trifluoroacetic acid
CID 21362436
tert-Butyl {1-(morpholin-4-ylcarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl}carbamate
CID 46931415
2-Methyl-N-{1-(morpholin-4-ylcarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl}propanamide
CID 66701415
2,2-Dimethyl-N-{1-(morpholin-4-ylcarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl}propanamide
CID 66761011
[1-(Morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]carbamic acid
CID 66761950
[3-Amino-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 66761975
2-[1-(Morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 68795070
(2S)-2-[[(2S)-2-[[(1S,3R)-2-amino-1-cyclohexyl-4,4,4-trifluoro-3-hydroxybutyl]-(morpholine-4-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 70043589
N-[5-[4-(difluoromethyl)phenyl]-1-(morpholine-4-carbonyl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 70854677
1-hydroxy-N-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclopentane-1-carboxamide
CID 117969400

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146136703) is 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC1CN(C(=O)NC(Cc2ccccc2)CN2CCOCC2)CCC1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GGYURSISYMGMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4.C2HF3O2/c1-16-14-24(8-7-19(16)20(25)26)21(27)22-18(13-17-5-3-2-4-6-17)15-23-9-11-28-12-10-23;3-2(4,5)1(6)7/h2-6,16,18-19H,7-15H2,1H3,(H,22,27)(H,25,26);(H,6,7).
What are the key properties of 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 503.52 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-morpholin-4-yl-3-phenylpropan-2-yl)carbamoyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146136703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).