8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C27H30F3N5O2 — CID 146529626

IUPAC8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCCC(c1ccc(OC(F)(F)F)cc1)N1C[C@H](CC)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C27H30F3N5O2/c1-5-20-16-34(22(6-2)18-7-10-21(11-8-18)37-27(28,29)30)17(3)15-35(20)24-13-25(36)33(4)23-12-9-19(14-31)32-26(23)24/h7-13,17,20,22H,5-6,15-16H2,1-4H3/t17-,20+,22?/m1/s1
InChIKeyGLOGUUZMNDSLEV-QIFHVCNWSA-N
MW513.56 g/mol
LogP5.14
Rot. Bonds6

About 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146529626) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146529626
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC Name8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCCC(c1ccc(OC(F)(F)F)cc1)N1C[C@H](CC)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C
InChIInChI=1S/C27H30F3N5O2/c1-5-20-16-34(22(6-2)18-7-10-21(11-8-18)37-27(28,29)30)17(3)15-35(20)24-13-25(36)33(4)23-12-9-19(14-31)32-26(23)24/h7-13,17,20,22H,5-6,15-16H2,1-4H3/t17-,20+,22?/m1/s1
InChIKeyGLOGUUZMNDSLEV-QIFHVCNWSA-N
XLogP5.14
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146529626) is 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CCC(c1ccc(OC(F)(F)F)cc1)N1C[C@H](CC)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1C.
What is the InChIKey of 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is GLOGUUZMNDSLEV-QIFHVCNWSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-5-20-16-34(22(6-2)18-7-10-21(11-8-18)37-27(28,29)30)17(3)15-35(20)24-13-25(36)33(4)23-12-9-19(14-31)32-26(23)24/h7-13,17,20,22H,5-6,15-16H2,1-4H3/t17-,20+,22?/m1/s1.
What are the key properties of 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 513.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146529626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).