2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide

C22H25FN4O3 — CID 172581735

IUPAC2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide
SMILESNC(=O)c1cc(CC2CCC(C(=O)N3OCC[C@H]3c3cnccn3)CC2)ccc1F
InChIInChI=1S/C22H25FN4O3/c23-18-6-3-15(12-17(18)21(24)28)11-14-1-4-16(5-2-14)22(29)27-20(7-10-30-27)19-13-25-8-9-26-19/h3,6,8-9,12-14,16,20H,1-2,4-5,7,10-11H2,(H2,24,28)/t14?,16?,20-/m0/s1
InChIKeyVXVMJRQBYXQJPP-SGHGTVFPSA-N
MW412.47 g/mol
LogP2.97
Rot. Bonds5

About 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide

2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide (PubChem CID 172581735) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide
PubChem CID172581735
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide
SMILESNC(=O)c1cc(CC2CCC(C(=O)N3OCC[C@H]3c3cnccn3)CC2)ccc1F
InChIInChI=1S/C22H25FN4O3/c23-18-6-3-15(12-17(18)21(24)28)11-14-1-4-16(5-2-14)22(29)27-20(7-10-30-27)19-13-25-8-9-26-19/h3,6,8-9,12-14,16,20H,1-2,4-5,7,10-11H2,(H2,24,28)/t14?,16?,20-/m0/s1
InChIKeyVXVMJRQBYXQJPP-SGHGTVFPSA-N
XLogP2.97
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide (CID 172581735) is 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide is NC(=O)c1cc(CC2CCC(C(=O)N3OCC[C@H]3c3cnccn3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide?
The InChIKey is VXVMJRQBYXQJPP-SGHGTVFPSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-18-6-3-15(12-17(18)21(24)28)11-14-1-4-16(5-2-14)22(29)27-20(7-10-30-27)19-13-25-8-9-26-19/h3,6,8-9,12-14,16,20H,1-2,4-5,7,10-11H2,(H2,24,28)/t14?,16?,20-/m0/s1.
What are the key properties of 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide?
2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide has a molecular weight of 412.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 172581735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).