N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide

C25H25ClF2N2O2 — CID 10288488

IUPACN-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)C(Cc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C25H25ClF2N2O2/c1-16(30-24(31)25(2,3)32-22-12-19(27)11-20(28)13-22)23(17-7-5-4-6-8-17)14-21-10-9-18(26)15-29-21/h4-13,15-16,23H,14H2,1-3H3,(H,30,31)
InChIKeyDGBMQSXBPXBKAM-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.70
Rot. Bonds8

About N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide

N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide (PubChem CID 10288488) has the molecular formula C25H25ClF2N2O2 and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
PubChem CID10288488
Molecular FormulaC25H25ClF2N2O2
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC NameN-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)C(Cc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C25H25ClF2N2O2/c1-16(30-24(31)25(2,3)32-22-12-19(27)11-20(28)13-22)23(17-7-5-4-6-8-17)14-21-10-9-18(26)15-29-21/h4-13,15-16,23H,14H2,1-3H3,(H,30,31)
InChIKeyDGBMQSXBPXBKAM-UHFFFAOYSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide (CID 10288488) is N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide is CC(NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)C(Cc1ccc(Cl)cn1)c1ccccc1.
What is the InChIKey of N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The InChIKey is DGBMQSXBPXBKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2O2/c1-16(30-24(31)25(2,3)32-22-12-19(27)11-20(28)13-22)23(17-7-5-4-6-8-17)14-21-10-9-18(26)15-29-21/h4-13,15-16,23H,14H2,1-3H3,(H,30,31).
What are the key properties of N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide has a molecular weight of 458.94 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 10288488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).