(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

C30H35F7N4O3 — CID 143395490

IUPAC(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
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C[C@H]1O
InChIInChI=1S/C30H35F7N4O3/c1-17-11-23(31)5-6-25(17)26-15-24(39-9-10-40(19(3)42)27(43)16-39)7-8-41(26)28(44)38(4)18(2)20-12-21(29(32,33)34)14-22(13-20)30(35,36)37/h5-6,11-14,18,24,26-27,43H,7-10,15-16H2,1-4H3/t18-,24+,26-,27-/m1/s1
InChIKeyIMIUKXZVUAUOBR-WVMCVHTFSA-N
MW632.62 g/mol
LogP5.97
Rot. Bonds4

About (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

(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 (PubChem CID 143395490) has the molecular formula C30H35F7N4O3 and a molecular weight of 632.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143395490
Molecular FormulaC30H35F7N4O3
Molecular Weight632.62 g/mol
Exact Mass632.26
IUPAC Name(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
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C[C@H]1O
InChIInChI=1S/C30H35F7N4O3/c1-17-11-23(31)5-6-25(17)26-15-24(39-9-10-40(19(3)42)27(43)16-39)7-8-41(26)28(44)38(4)18(2)20-12-21(29(32,33)34)14-22(13-20)30(35,36)37/h5-6,11-14,18,24,26-27,43H,7-10,15-16H2,1-4H3/t18-,24+,26-,27-/m1/s1
InChIKeyIMIUKXZVUAUOBR-WVMCVHTFSA-N
XLogP5.97
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
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)-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
(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
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
(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
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 123240462
(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
(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid
CID 87644032
4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 129233486

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is IMIUKXZVUAUOBR-WVMCVHTFSA-N. The full InChI is InChI=1S/C30H35F7N4O3/c1-17-11-23(31)5-6-25(17)26-15-24(39-9-10-40(19(3)42)27(43)16-39)7-8-41(26)28(44)38(4)18(2)20-12-21(29(32,33)34)14-22(13-20)30(35,36)37/h5-6,11-14,18,24,26-27,43H,7-10,15-16H2,1-4H3/t18-,24+,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 632.62 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143395490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).