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

C26H27F6N3O3 — CID 57403990

IUPAC(3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
SMILESCC(=O)NCC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H27F6N3O3/c1-16(36)33-13-23(37)35-9-8-21(22(15-35)18-6-4-3-5-7-18)24(38)34(2)14-17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h3-7,10-12,21-22H,8-9,13-15H2,1-2H3,(H,33,36)/t21-,22+/m1/s1
InChIKeyXPWWPOWERDNVHK-YADHBBJMSA-N
MW543.51 g/mol
LogP4.45
Rot. Bonds6

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

(3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (PubChem CID 57403990) has the molecular formula C26H27F6N3O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
PubChem CID57403990
Molecular FormulaC26H27F6N3O3
Molecular Weight543.51 g/mol
Exact Mass543.20
IUPAC Name(3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
SMILESCC(=O)NCC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H27F6N3O3/c1-16(36)33-13-23(37)35-9-8-21(22(15-35)18-6-4-3-5-7-18)24(38)34(2)14-17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h3-7,10-12,21-22H,8-9,13-15H2,1-2H3,(H,33,36)/t21-,22+/m1/s1
InChIKeyXPWWPOWERDNVHK-YADHBBJMSA-N
XLogP4.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (CID 57403990) is (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is CC(=O)NCC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The InChIKey is XPWWPOWERDNVHK-YADHBBJMSA-N. The full InChI is InChI=1S/C26H27F6N3O3/c1-16(36)33-13-23(37)35-9-8-21(22(15-35)18-6-4-3-5-7-18)24(38)34(2)14-17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h3-7,10-12,21-22H,8-9,13-15H2,1-2H3,(H,33,36)/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
(3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide has a molecular weight of 543.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 57403990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).