2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide

C25H39ClF2N2O — CID 143384380

IUPAC2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide
SMILESCCCC(CC)(C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F)c1ccc(F)cc1Cl
InChIInChI=1S/C25H39ClF2N2O/c1-6-11-25(7-2,20-9-8-19(27)15-21(20)26)23(31)29-16-18-10-13-30(17-22(18)28)14-12-24(3,4)5/h8-9,15,18,22H,6-7,10-14,16-17H2,1-5H3,(H,29,31)/t18-,22-,25?/m0/s1
InChIKeyNIPQYRZSUFKQBB-JWKLSFIOSA-N
MW457.05 g/mol
LogP6.14
Rot. Bonds9

About 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide

2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide (PubChem CID 143384380) has the molecular formula C25H39ClF2N2O and a molecular weight of 457.05 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide
PubChem CID143384380
Molecular FormulaC25H39ClF2N2O
Molecular Weight457.05 g/mol
Exact Mass456.27
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide
SMILESCCCC(CC)(C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F)c1ccc(F)cc1Cl
InChIInChI=1S/C25H39ClF2N2O/c1-6-11-25(7-2,20-9-8-19(27)15-21(20)26)23(31)29-16-18-10-13-30(17-22(18)28)14-12-24(3,4)5/h8-9,15,18,22H,6-7,10-14,16-17H2,1-5H3,(H,29,31)/t18-,22-,25?/m0/s1
InChIKeyNIPQYRZSUFKQBB-JWKLSFIOSA-N
XLogP6.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.05
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide (CID 143384380) is 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide is CCCC(CC)(C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F)c1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide?
The InChIKey is NIPQYRZSUFKQBB-JWKLSFIOSA-N. The full InChI is InChI=1S/C25H39ClF2N2O/c1-6-11-25(7-2,20-9-8-19(27)15-21(20)26)23(31)29-16-18-10-13-30(17-22(18)28)14-12-24(3,4)5/h8-9,15,18,22H,6-7,10-14,16-17H2,1-5H3,(H,29,31)/t18-,22-,25?/m0/s1.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide?
2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide has a molecular weight of 457.05 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-2-ethylpentanamide is sourced from PubChem (CID 143384380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).