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

C26H28F7N3O4 — CID 11192477

IUPAC[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](OC(=O)NCCO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F7N3O4/c1-15-9-19(27)3-4-21(15)22-13-20(40-23(38)34-6-8-37)5-7-36(22)24(39)35(2)14-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h3-4,9-12,20,22,37H,5-8,13-14H2,1-2H3,(H,34,38)/t20-,22+/m0/s1
InChIKeyGSMKNGDRNQAABY-RBBKRZOGSA-N
MW579.51 g/mol
LogP5.65
Rot. Bonds6

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

[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 11192477) has the molecular formula C26H28F7N3O4 and a molecular weight of 579.51 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-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
PubChem CID11192477
Molecular FormulaC26H28F7N3O4
Molecular Weight579.51 g/mol
Exact Mass579.20
IUPAC Name[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](OC(=O)NCCO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F7N3O4/c1-15-9-19(27)3-4-21(15)22-13-20(40-23(38)34-6-8-37)5-7-36(22)24(39)35(2)14-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h3-4,9-12,20,22,37H,5-8,13-14H2,1-2H3,(H,34,38)/t20-,22+/m0/s1
InChIKeyGSMKNGDRNQAABY-RBBKRZOGSA-N
XLogP5.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-N-methylpiperidine-1-carboxamide
CID 51003053
(2S,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004098
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004615
(2S,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004953
methyl(2S,5R)-5-((2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutylamino)-5-(3-tert-butylphenyl)piperidin-2-ylcarbamate
CID 45486983
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 134154793
2-(4-Fluoro-2-methyl-phenyl)-4-hydroxy-piperidine-1-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methylamide
CID 44215809
[1-[[3,5-Bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] morpholine-4-carboxylate
CID 44215812
[1-[1-[3,5-Bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 4-methylpiperazine-1-carboxylate
CID 44215814
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
CID 44215817
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide
CID 10256965
tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(2-methylphenyl)piperidin-3-yl]carbamate
CID 11157573

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-(2-hydroxyethyl)carbamate?
The IUPAC name of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate (CID 11192477) is [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate.
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-(2-hydroxyethyl)carbamate?
The canonical SMILES for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate is Cc1cc(F)ccc1[C@H]1C[C@@H](OC(=O)NCCO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)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-(2-hydroxyethyl)carbamate?
The InChIKey is GSMKNGDRNQAABY-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H28F7N3O4/c1-15-9-19(27)3-4-21(15)22-13-20(40-23(38)34-6-8-37)5-7-36(22)24(39)35(2)14-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h3-4,9-12,20,22,37H,5-8,13-14H2,1-2H3,(H,34,38)/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-(2-hydroxyethyl)carbamate?
[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 579.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 11192477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).