1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one

C21H27F3N2O3 — CID 97350029

IUPAC1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC[C@@H]1C(=O)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H27F3N2O3/c1-2-5-19(27)26-11-4-3-6-17(26)20(28)25-12-13-29-18(14-25)15-7-9-16(10-8-15)21(22,23)24/h7-10,17-18H,2-6,11-14H2,1H3/t17-,18+/m1/s1
InChIKeyHXSHSRJLQSZHOH-MSOLQXFVSA-N
MW412.45 g/mol
LogP3.79
Rot. Bonds4

About 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one

1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 97350029) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID97350029
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC[C@@H]1C(=O)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H27F3N2O3/c1-2-5-19(27)26-11-4-3-6-17(26)20(28)25-12-13-29-18(14-25)15-7-9-16(10-8-15)21(22,23)24/h7-10,17-18H,2-6,11-14H2,1H3/t17-,18+/m1/s1
InChIKeyHXSHSRJLQSZHOH-MSOLQXFVSA-N
XLogP3.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-fluorophenyl)morpholin-4-yl]-(1-propylsulfonylpiperidin-2-yl)methanone
CID 55996837
1-[2-[2-(4-chlorophenyl)morpholine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 56818026
1-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]ethyl]cyclobutane-1-carboxylic acid
CID 120551770
2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 122066523
1-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 53015946
1-[(2R)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 94582616
[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 97350041
N-ethyl-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanamide
CID 75502042
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 120744650
[2-(4-chlorophenyl)morpholin-4-yl]-cyclohexylmethanone
CID 110327062
2-cyclopentyl-1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 94823425
cyclopropyl-[4-[2-(4-fluorophenyl)morpholine-4-carbonyl]piperidin-1-yl]methanone
CID 134044230

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one (CID 97350029) is 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC[C@@H]1C(=O)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is HXSHSRJLQSZHOH-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-2-5-19(27)26-11-4-3-6-17(26)20(28)25-12-13-29-18(14-25)15-7-9-16(10-8-15)21(22,23)24/h7-10,17-18H,2-6,11-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one?
1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 412.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 97350029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).