[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate

C26H28F7N3O3 — CID 24771481

IUPAC[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C26H28F7N3O3/c1-4-34-23(37)39-20-7-8-36(22(13-20)21-6-5-19(27)9-15(21)2)24(38)35(3)14-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h5-6,9-12,20,22H,4,7-8,13-14H2,1-3H3,(H,34,37)/t20-,22+/m0/s1
InChIKeySMTNALIYODGQBI-RBBKRZOGSA-N
MW563.51 g/mol
LogP6.68
Rot. Bonds5

About [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate

[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate (PubChem CID 24771481) has the molecular formula C26H28F7N3O3 and a molecular weight of 563.51 g/mol. Its IUPAC name is [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate
PubChem CID24771481
Molecular FormulaC26H28F7N3O3
Molecular Weight563.51 g/mol
Exact Mass563.20
IUPAC Name[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C26H28F7N3O3/c1-4-34-23(37)39-20-7-8-36(22(13-20)21-6-5-19(27)9-15(21)2)24(38)35(3)14-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h5-6,9-12,20,22H,4,7-8,13-14H2,1-3H3,(H,34,37)/t20-,22+/m0/s1
InChIKeySMTNALIYODGQBI-RBBKRZOGSA-N
XLogP6.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S)-4-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2R,4R)-4-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 158701872
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(diethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(diethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;dihydrochloride
CID 161010270
(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 91186514
4-[(2-aminoacetyl)amino]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;hydrochloride
CID 87844771
(2R,4S)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-4-(azepan-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;tetrahydrochloride
CID 162038775
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide
CID 10348172
4-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 91140649
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;bis((2S,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(propanoylamino)piperidine-1-carboxamide);(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(propanoylamino)piperidine-1-carboxamide;methane;hydrate
CID 158441754
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2S)-2-hydroxypropyl]sulfonyl-N-methylpiperidine-1-carboxamide
CID 11478912
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide
CID 10129122
(4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide
CID 10196686
(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10196930

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate?
The IUPAC name of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate (CID 24771481) is [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate.
What is the SMILES notation for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate?
The canonical SMILES for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate is CCNC(=O)O[C@H]1CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate?
The InChIKey is SMTNALIYODGQBI-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H28F7N3O3/c1-4-34-23(37)39-20-7-8-36(22(13-20)21-6-5-19(27)9-15(21)2)24(38)35(3)14-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h5-6,9-12,20,22H,4,7-8,13-14H2,1-3H3,(H,34,37)/t20-,22+/m0/s1.
What are the key properties of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate?
[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate has a molecular weight of 563.51 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate is sourced from PubChem (CID 24771481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).