(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide

C24H26F7N3O — CID 10346048

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C24H26F7N3O/c25-20-6-4-17(5-7-20)21(32-8-11-34-9-2-1-3-10-34)22(35)33-15-16-12-18(23(26,27)28)14-19(13-16)24(29,30)31/h4-7,12-14,21,32H,1-3,8-11,15H2,(H,33,35)/t21-/m0/s1
InChIKeyDMOJSPBEGXJTSX-NRFANRHFSA-N
MW505.48 g/mol
LogP5.30
Rot. Bonds8

About (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide (PubChem CID 10346048) has the molecular formula C24H26F7N3O and a molecular weight of 505.48 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide
PubChem CID10346048
Molecular FormulaC24H26F7N3O
Molecular Weight505.48 g/mol
Exact Mass505.20
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C24H26F7N3O/c25-20-6-4-17(5-7-20)21(32-8-11-34-9-2-1-3-10-34)22(35)33-15-16-12-18(23(26,27)28)14-19(13-16)24(29,30)31/h4-7,12-14,21,32H,1-3,8-11,15H2,(H,33,35)/t21-/m0/s1
InChIKeyDMOJSPBEGXJTSX-NRFANRHFSA-N
XLogP5.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide (CID 10346048) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](NCCN1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide?
The InChIKey is DMOJSPBEGXJTSX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26F7N3O/c25-20-6-4-17(5-7-20)21(32-8-11-34-9-2-1-3-10-34)22(35)33-15-16-12-18(23(26,27)28)14-19(13-16)24(29,30)31/h4-7,12-14,21,32H,1-3,8-11,15H2,(H,33,35)/t21-/m0/s1.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide has a molecular weight of 505.48 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-2-(2-piperidin-1-ylethylamino)acetamide is sourced from PubChem (CID 10346048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).