(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride

C95H110ClF9N8O8 — CID 160804136

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride
SMILESCCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC2CCCC2)cc1.[2H]C([2H])([2H])c1cccc(F)c1C(=O)Cl.[2H]C([2H])([2H])c1cccc(F)c1C(=O)N1CCC[C@H](C(=O)OCC)C1c1ccc(NC2CCCC2)cc1.[2H]c1cc(C)c(C(F)(F)F)c([2H])c1N.[2H]c1cc(C)c(C(F)(F)F)c([2H])c1NC(=O)[C@H]1CCCN(C(=O)c2c(F)cccc2C([2H])([2H])[2H])[C@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C33H35F4N3O2.C27H33FN2O3.C19H28N2O2.C8H6ClFO.C8H8F3N/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23;1-3-33-27(32)22-11-7-17-30(26(31)24-18(2)8-6-12-23(24)28)25(22)19-13-15-21(16-14-19)29-20-9-4-5-10-20;1-2-23-19(22)17-8-5-13-20-18(17)14-9-11-16(12-10-14)21-15-6-3-4-7-15;1-5-3-2-4-6(10)7(5)8(9)11;1-5-2-3-6(12)4-7(5)8(9,10)11/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41);6,8,12-16,20,22,25,29H,3-5,7,9-11,17H2,1-2H3;9-12,15,17-18,20-21H,2-8,13H2,1H3;2-4H,1H3;2-4H,12H2,1H3/t26-,30-;22-,25?;17-,18-;;/m000../s1/i2D3,15D,19D;2D3;;1D3;3D,4D
InChIKeySDLUDEAGMGQQCY-WIDSSPDWSA-N
MW1711.49 g/mol
LogP22.45
Rot. Bonds21

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride (PubChem CID 160804136) has the molecular formula C95H110ClF9N8O8 and a molecular weight of 1711.49 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride
PubChem CID160804136
Molecular FormulaC95H110ClF9N8O8
Molecular Weight1711.49 g/mol
Exact Mass1709.88
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride
SMILESCCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC2CCCC2)cc1.[2H]C([2H])([2H])c1cccc(F)c1C(=O)Cl.[2H]C([2H])([2H])c1cccc(F)c1C(=O)N1CCC[C@H](C(=O)OCC)C1c1ccc(NC2CCCC2)cc1.[2H]c1cc(C)c(C(F)(F)F)c([2H])c1N.[2H]c1cc(C)c(C(F)(F)F)c([2H])c1NC(=O)[C@H]1CCCN(C(=O)c2c(F)cccc2C([2H])([2H])[2H])[C@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C33H35F4N3O2.C27H33FN2O3.C19H28N2O2.C8H6ClFO.C8H8F3N/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23;1-3-33-27(32)22-11-7-17-30(26(31)24-18(2)8-6-12-23(24)28)25(22)19-13-15-21(16-14-19)29-20-9-4-5-10-20;1-2-23-19(22)17-8-5-13-20-18(17)14-9-11-16(12-10-14)21-15-6-3-4-7-15;1-5-3-2-4-6(10)7(5)8(9)11;1-5-2-3-6(12)4-7(5)8(9,10)11/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41);6,8,12-16,20,22,25,29H,3-5,7,9-11,17H2,1-2H3;9-12,15,17-18,20-21H,2-8,13H2,1H3;2-4H,1H3;2-4H,12H2,1H3/t26-,30-;22-,25?;17-,18-;;/m000../s1/i2D3,15D,19D;2D3;;1D3;3D,4D
InChIKeySDLUDEAGMGQQCY-WIDSSPDWSA-N
XLogP22.45
TPSA213.53 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001711.49
LogP ≤ 522.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride (CID 160804136) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride is CCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC2CCCC2)cc1.[2H]C([2H])([2H])c1cccc(F)c1C(=O)Cl.[2H]C([2H])([2H])c1cccc(F)c1C(=O)N1CCC[C@H](C(=O)OCC)C1c1ccc(NC2CCCC2)cc1.[2H]c1cc(C)c(C(F)(F)F)c([2H])c1N.[2H]c1cc(C)c(C(F)(F)F)c([2H])c1NC(=O)[C@H]1CCCN(C(=O)c2c(F)cccc2C([2H])([2H])[2H])[C@H]1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride?
The InChIKey is SDLUDEAGMGQQCY-WIDSSPDWSA-N. The full InChI is InChI=1S/C33H35F4N3O2.C27H33FN2O3.C19H28N2O2.C8H6ClFO.C8H8F3N/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23;1-3-33-27(32)22-11-7-17-30(26(31)24-18(2)8-6-12-23(24)28)25(22)19-13-15-21(16-14-19)29-20-9-4-5-10-20;1-2-23-19(22)17-8-5-13-20-18(17)14-9-11-16(12-10-14)21-15-6-3-4-7-15;1-5-3-2-4-6(10)7(5)8(9)11;1-5-2-3-6(12)4-7(5)8(9,10)11/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41);6,8,12-16,20,22,25,29H,3-5,7,9-11,17H2,1-2H3;9-12,15,17-18,20-21H,2-8,13H2,1H3;2-4H,1H3;2-4H,12H2,1H3/t26-,30-;22-,25?;17-,18-;;/m000../s1/i2D3,15D,19D;2D3;;1D3;3D,4D.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride has a molecular weight of 1711.49 g/mol, XLogP of 22.45, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxamide;2,6-dideuterio-4-methyl-3-(trifluoromethyl)aniline;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-[2-fluoro-6-(trideuteriomethyl)benzoyl]piperidine-3-carboxylate;ethyl (2R,3S)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxylate;2-fluoro-6-(trideuteriomethyl)benzoyl chloride is sourced from PubChem (CID 160804136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).