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

C24H24F6N2O2 — CID 57398780

IUPAC(3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
SMILESCC(=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/C24H24F6N2O2/c1-15(33)32-9-8-20(21(14-32)17-6-4-3-5-7-17)22(34)31(2)13-16-10-18(23(25,26)27)12-19(11-16)24(28,29)30/h3-7,10-12,20-21H,8-9,13-14H2,1-2H3/t20-,21+/m1/s1
InChIKeyLLLBSBOCJOVWQT-RTWAWAEBSA-N
MW486.46 g/mol
LogP5.33
Rot. Bonds4

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

(3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (PubChem CID 57398780) has the molecular formula C24H24F6N2O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
PubChem CID57398780
Molecular FormulaC24H24F6N2O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name(3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
SMILESCC(=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/C24H24F6N2O2/c1-15(33)32-9-8-20(21(14-32)17-6-4-3-5-7-17)22(34)31(2)13-16-10-18(23(25,26)27)12-19(11-16)24(28,29)30/h3-7,10-12,20-21H,8-9,13-14H2,1-2H3/t20-,21+/m1/s1
InChIKeyLLLBSBOCJOVWQT-RTWAWAEBSA-N
XLogP5.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide (CID 57398780) is (3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is CC(=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-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
The InChIKey is LLLBSBOCJOVWQT-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H24F6N2O2/c1-15(33)32-9-8-20(21(14-32)17-6-4-3-5-7-17)22(34)31(2)13-16-10-18(23(25,26)27)12-19(11-16)24(28,29)30/h3-7,10-12,20-21H,8-9,13-14H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide?
(3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 57398780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).