(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide

C29H35F7IN3O2 — CID 162026943

IUPAC(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H]([N+]2(C)CCOCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[I-]
InChIInChI=1S/C29H35F7N3O2.HI/c1-18-13-23(30)5-6-25(18)26-17-24(39(4)9-11-41-12-10-39)7-8-38(26)27(40)37(3)19(2)20-14-21(28(31,32)33)16-22(15-20)29(34,35)36;/h5-6,13-16,19,24,26H,7-12,17H2,1-4H3;1H/q+1;/p-1/t19-,24-,26+;/m0./s1
InChIKeyLJXZKEXBIGSDQE-DMAWSIJJSA-M
MW717.51 g/mol
LogP3.97
Rot. Bonds4

About (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide

(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide (PubChem CID 162026943) has the molecular formula C29H35F7IN3O2 and a molecular weight of 717.51 g/mol. Its IUPAC name is (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide.

Molecular Properties

Compound Name(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide
PubChem CID162026943
Molecular FormulaC29H35F7IN3O2
Molecular Weight717.51 g/mol
Exact Mass717.17
IUPAC Name(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H]([N+]2(C)CCOCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[I-]
InChIInChI=1S/C29H35F7N3O2.HI/c1-18-13-23(30)5-6-25(18)26-17-24(39(4)9-11-41-12-10-39)7-8-38(26)27(40)37(3)19(2)20-14-21(28(31,32)33)16-22(15-20)29(34,35)36;/h5-6,13-16,19,24,26H,7-12,17H2,1-4H3;1H/q+1;/p-1/t19-,24-,26+;/m0./s1
InChIKeyLJXZKEXBIGSDQE-DMAWSIJJSA-M
XLogP3.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide
CID 89135166
(2R,4S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 11319268
(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
CID 143926068
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 90919304
(2R,4S)-4-[(3R)-4-acetyl-3-hydroxypiperazin-1-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 143395490
(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10290124
(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11180806
(5R)-3-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 143926082
[(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate
CID 24771587
(2'R,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
CID 162561265
3-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 44611704

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide?
The IUPAC name of (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide (CID 162026943) is (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide.
What is the SMILES notation for (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide?
The canonical SMILES for (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide is Cc1cc(F)ccc1[C@H]1C[C@@H]([N+]2(C)CCOCC2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[I-].
What is the InChIKey of (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide?
The InChIKey is LJXZKEXBIGSDQE-DMAWSIJJSA-M. The full InChI is InChI=1S/C29H35F7N3O2.HI/c1-18-13-23(30)5-6-25(18)26-17-24(39(4)9-11-41-12-10-39)7-8-38(26)27(40)37(3)19(2)20-14-21(28(31,32)33)16-22(15-20)29(34,35)36;/h5-6,13-16,19,24,26H,7-12,17H2,1-4H3;1H/q+1;/p-1/t19-,24-,26+;/m0./s1.
What are the key properties of (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide?
(2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide has a molecular weight of 717.51 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methylmorpholin-4-ium-4-yl)piperidine-1-carboxamide iodide is sourced from PubChem (CID 162026943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).