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

C25H27F7N2O — CID 11843945

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCCN1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C25H27F7N2O/c26-21-8-6-18(7-9-21)22(5-4-12-34-10-2-1-3-11-34)23(35)33-16-17-13-19(24(27,28)29)15-20(14-17)25(30,31)32/h6-9,13-15,22H,1-5,10-12,16H2,(H,33,35)/t22-/m0/s1
InChIKeyJNKOTZQNNNDFHS-QFIPXVFZSA-N
MW504.49 g/mol
LogP6.53
Rot. Bonds8

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

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide (PubChem CID 11843945) has the molecular formula C25H27F7N2O and a molecular weight of 504.49 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide
PubChem CID11843945
Molecular FormulaC25H27F7N2O
Molecular Weight504.49 g/mol
Exact Mass504.20
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCCN1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C25H27F7N2O/c26-21-8-6-18(7-9-21)22(5-4-12-34-10-2-1-3-11-34)23(35)33-16-17-13-19(24(27,28)29)15-20(14-17)25(30,31)32/h6-9,13-15,22H,1-5,10-12,16H2,(H,33,35)/t22-/m0/s1
InChIKeyJNKOTZQNNNDFHS-QFIPXVFZSA-N
XLogP6.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide (CID 11843945) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCCN1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide?
The InChIKey is JNKOTZQNNNDFHS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27F7N2O/c26-21-8-6-18(7-9-21)22(5-4-12-34-10-2-1-3-11-34)23(35)33-16-17-13-19(24(27,28)29)15-20(14-17)25(30,31)32/h6-9,13-15,22H,1-5,10-12,16H2,(H,33,35)/t22-/m0/s1.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide has a molecular weight of 504.49 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-5-piperidin-1-ylpentanamide is sourced from PubChem (CID 11843945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).