2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide

C27H30F2N4O2 — CID 135306440

IUPAC2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide
SMILESCCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3N3C[C@@H](C)O[C@H](C)C3)cc2)cc1
InChIInChI=1S/C27H30F2N4O2/c1-4-27(28,29)22-9-5-20(6-10-22)15-24(34)32-23-11-7-21(8-12-23)25-26(31-14-13-30-25)33-16-18(2)35-19(3)17-33/h5-14,18-19H,4,15-17H2,1-3H3,(H,32,34)/t18-,19-/m1/s1
InChIKeyOJVMGSWJJAOJKE-RTBURBONSA-N
MW480.56 g/mol
LogP5.44
Rot. Bonds7

About 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide

2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide (PubChem CID 135306440) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide
PubChem CID135306440
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide
SMILESCCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3N3C[C@@H](C)O[C@H](C)C3)cc2)cc1
InChIInChI=1S/C27H30F2N4O2/c1-4-27(28,29)22-9-5-20(6-10-22)15-24(34)32-23-11-7-21(8-12-23)25-26(31-14-13-30-25)33-16-18(2)35-19(3)17-33/h5-14,18-19H,4,15-17H2,1-3H3,(H,32,34)/t18-,19-/m1/s1
InChIKeyOJVMGSWJJAOJKE-RTBURBONSA-N
XLogP5.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide?
The IUPAC name of 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide (CID 135306440) is 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide?
The canonical SMILES for 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide is CCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3N3C[C@@H](C)O[C@H](C)C3)cc2)cc1.
What is the InChIKey of 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide?
The InChIKey is OJVMGSWJJAOJKE-RTBURBONSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-4-27(28,29)22-9-5-20(6-10-22)15-24(34)32-23-11-7-21(8-12-23)25-26(31-14-13-30-25)33-16-18(2)35-19(3)17-33/h5-14,18-19H,4,15-17H2,1-3H3,(H,32,34)/t18-,19-/m1/s1.
What are the key properties of 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide?
2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide has a molecular weight of 480.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 135306440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).