N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide

C25H25ClF2N2O2 — CID 69145750

IUPACN-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
SMILESCC(c1ccc(Cl)cn1)C(CNC(=O)C(C)(C)Oc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C25H25ClF2N2O2/c1-16(23-10-9-18(26)14-29-23)22(17-7-5-4-6-8-17)15-30-24(31)25(2,3)32-21-12-19(27)11-20(28)13-21/h4-14,16,22H,15H2,1-3H3,(H,30,31)
InChIKeyBTIJDGPOTBPLLM-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.87
Rot. Bonds8

About N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide

N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide (PubChem CID 69145750) has the molecular formula C25H25ClF2N2O2 and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
PubChem CID69145750
Molecular FormulaC25H25ClF2N2O2
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC NameN-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
SMILESCC(c1ccc(Cl)cn1)C(CNC(=O)C(C)(C)Oc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C25H25ClF2N2O2/c1-16(23-10-9-18(26)14-29-23)22(17-7-5-4-6-8-17)15-30-24(31)25(2,3)32-21-12-19(27)11-20(28)13-21/h4-14,16,22H,15H2,1-3H3,(H,30,31)
InChIKeyBTIJDGPOTBPLLM-UHFFFAOYSA-N
XLogP5.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide (CID 69145750) is N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide is CC(c1ccc(Cl)cn1)C(CNC(=O)C(C)(C)Oc1cc(F)cc(F)c1)c1ccccc1.
What is the InChIKey of N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The InChIKey is BTIJDGPOTBPLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2O2/c1-16(23-10-9-18(26)14-29-23)22(17-7-5-4-6-8-17)15-30-24(31)25(2,3)32-21-12-19(27)11-20(28)13-21/h4-14,16,22H,15H2,1-3H3,(H,30,31).
What are the key properties of N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide has a molecular weight of 458.94 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-pyridinyl)-2-phenylbutyl]-2-(3,5-difluorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 69145750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).