N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

C27H30F2N4O3 — CID 11397848

IUPACN-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(Oc2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C27H30F2N4O3/c1-5-7-23(32-24(34)12-17-10-19(28)14-20(29)11-17)25(35)33-26-30-15-22(16-31-26)36-21-9-6-8-18(13-21)27(2,3)4/h6,8-11,13-16,23H,5,7,12H2,1-4H3,(H,32,34)(H,30,31,33,35)
InChIKeyLQZLSXUQOVMNQH-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.31
Rot. Bonds9

About N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (PubChem CID 11397848) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
PubChem CID11397848
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC NameN-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(Oc2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C27H30F2N4O3/c1-5-7-23(32-24(34)12-17-10-19(28)14-20(29)11-17)25(35)33-26-30-15-22(16-31-26)36-21-9-6-8-18(13-21)27(2,3)4/h6,8-11,13-16,23H,5,7,12H2,1-4H3,(H,32,34)(H,30,31,33,35)
InChIKeyLQZLSXUQOVMNQH-UHFFFAOYSA-N
XLogP5.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The IUPAC name of N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (CID 11397848) is N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.
What is the SMILES notation for N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The canonical SMILES for N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(Oc2cccc(C(C)(C)C)c2)cn1.
What is the InChIKey of N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The InChIKey is LQZLSXUQOVMNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-5-7-23(32-24(34)12-17-10-19(28)14-20(29)11-17)25(35)33-26-30-15-22(16-31-26)36-21-9-6-8-18(13-21)27(2,3)4/h6,8-11,13-16,23H,5,7,12H2,1-4H3,(H,32,34)(H,30,31,33,35).
What are the key properties of N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide has a molecular weight of 496.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-tert-butylphenoxy)pyrimidin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 11397848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).