1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

C44H41F11N4O3 — CID 159758637

IUPAC1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](N2CCN(C(=O)C(F)(F)F)CC2)[C@H](c2ccc(F)cc2)C1.O=C1CCN(Cc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C26H23F10N3O2.C18H18FNO/c27-19-3-1-15(2-4-19)20-14-39(6-5-21(20)37-7-9-38(10-8-37)23(41)26(34,35)36)22(40)16-11-17(24(28,29)30)13-18(12-16)25(31,32)33;19-16-8-6-15(7-9-16)17-13-20(11-10-18(17)21)12-14-4-2-1-3-5-14/h1-4,11-13,20-21H,5-10,14H2;1-9,17H,10-13H2/t20-,21-;/m0./s1
InChIKeyNEPAJSCALLRLCU-GUTACTQSSA-N
MW882.81 g/mol
LogP8.95
Rot. Bonds6

About 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 159758637) has the molecular formula C44H41F11N4O3 and a molecular weight of 882.81 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID159758637
Molecular FormulaC44H41F11N4O3
Molecular Weight882.81 g/mol
Exact Mass882.30
IUPAC Name1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](N2CCN(C(=O)C(F)(F)F)CC2)[C@H](c2ccc(F)cc2)C1.O=C1CCN(Cc2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C26H23F10N3O2.C18H18FNO/c27-19-3-1-15(2-4-19)20-14-39(6-5-21(20)37-7-9-38(10-8-37)23(41)26(34,35)36)22(40)16-11-17(24(28,29)30)13-18(12-16)25(31,32)33;19-16-8-6-15(7-9-16)17-13-20(11-10-18(17)21)12-14-4-2-1-3-5-14/h1-4,11-13,20-21H,5-10,14H2;1-9,17H,10-13H2/t20-,21-;/m0./s1
InChIKeyNEPAJSCALLRLCU-GUTACTQSSA-N
XLogP8.95
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.81
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 159758637) is 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](N2CCN(C(=O)C(F)(F)F)CC2)[C@H](c2ccc(F)cc2)C1.O=C1CCN(Cc2ccccc2)CC1c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is NEPAJSCALLRLCU-GUTACTQSSA-N. The full InChI is InChI=1S/C26H23F10N3O2.C18H18FNO/c27-19-3-1-15(2-4-19)20-14-39(6-5-21(20)37-7-9-38(10-8-37)23(41)26(34,35)36)22(40)16-11-17(24(28,29)30)13-18(12-16)25(31,32)33;19-16-8-6-15(7-9-16)17-13-20(11-10-18(17)21)12-14-4-2-1-3-5-14/h1-4,11-13,20-21H,5-10,14H2;1-9,17H,10-13H2/t20-,21-;/m0./s1.
What are the key properties of 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 882.81 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)piperidin-4-one;1-[4-[(3R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159758637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).