(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide

C26H27F6N3O3 — CID 87763623

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
SMILESCCc1ccccc1[C@@H]1CN(C(=O)C(N)=O)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O3/c1-3-16-6-4-5-7-19(16)21-14-35(24(38)22(33)36)9-8-20(21)23(37)34(2)13-15-10-17(25(27,28)29)12-18(11-15)26(30,31)32/h4-7,10-12,20-21H,3,8-9,13-14H2,1-2H3,(H2,33,36)/t20-,21+/m1/s1
InChIKeyNTTAQXWHAVXZKN-RTWAWAEBSA-N
MW543.51 g/mol
LogP4.36
Rot. Bonds5

About (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide (PubChem CID 87763623) has the molecular formula C26H27F6N3O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
PubChem CID87763623
Molecular FormulaC26H27F6N3O3
Molecular Weight543.51 g/mol
Exact Mass543.20
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
SMILESCCc1ccccc1[C@@H]1CN(C(=O)C(N)=O)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O3/c1-3-16-6-4-5-7-19(16)21-14-35(24(38)22(33)36)9-8-20(21)23(37)34(2)13-15-10-17(25(27,28)29)12-18(11-15)26(30,31)32/h4-7,10-12,20-21H,3,8-9,13-14H2,1-2H3,(H2,33,36)/t20-,21+/m1/s1
InChIKeyNTTAQXWHAVXZKN-RTWAWAEBSA-N
XLogP4.36
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide (CID 87763623) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide is CCc1ccccc1[C@@H]1CN(C(=O)C(N)=O)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?
The InChIKey is NTTAQXWHAVXZKN-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H27F6N3O3/c1-3-16-6-4-5-7-19(16)21-14-35(24(38)22(33)36)9-8-20(21)23(37)34(2)13-15-10-17(25(27,28)29)12-18(11-15)26(30,31)32/h4-7,10-12,20-21H,3,8-9,13-14H2,1-2H3,(H2,33,36)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2-ethylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide is sourced from PubChem (CID 87763623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).