2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C25H26F4N2O4 — CID 110078463

IUPAC2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C25H26F4N2O4/c26-20-4-6-21(7-5-20)35-22-8-9-31(16-18(22)15-23(32)30-10-12-34-13-11-30)24(33)17-2-1-3-19(14-17)25(27,28)29/h1-7,14,18,22H,8-13,15-16H2/t18-,22-/m0/s1
InChIKeyJKZLDZBAUONDDC-AVRDEDQJSA-N
MW494.49 g/mol
LogP4.00
Rot. Bonds5

About 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 110078463) has the molecular formula C25H26F4N2O4 and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID110078463
Molecular FormulaC25H26F4N2O4
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C25H26F4N2O4/c26-20-4-6-21(7-5-20)35-22-8-9-31(16-18(22)15-23(32)30-10-12-34-13-11-30)24(33)17-2-1-3-19(14-17)25(27,28)29/h1-7,14,18,22H,8-13,15-16H2/t18-,22-/m0/s1
InChIKeyJKZLDZBAUONDDC-AVRDEDQJSA-N
XLogP4.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417
2-[(3S,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(4-fluorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078430
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078438
1-[3-[(3S,4S)-4-(4-fluorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 110078423
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079526
2-[(3S,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162966907
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078544
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]acetamide
CID 110079585
2-[(3S,4S)-4-(3-chlorophenoxy)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078587
2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
CID 110079595
2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079503

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 110078463) is 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone is O=C(C[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is JKZLDZBAUONDDC-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H26F4N2O4/c26-20-4-6-21(7-5-20)35-22-8-9-31(16-18(22)15-23(32)30-10-12-34-13-11-30)24(33)17-2-1-3-19(14-17)25(27,28)29/h1-7,14,18,22H,8-13,15-16H2/t18-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 494.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110078463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).