8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C24H24F3N5O2 — CID 146466461

IUPAC8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H24F3N5O2/c1-15-13-32(21-10-22(33)30(3)20-8-7-18(11-28)29-23(20)21)16(2)12-31(15)14-17-5-4-6-19(9-17)34-24(25,26)27/h4-10,15-16H,12-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyDTSHYSLOTZTVFB-CVEARBPZSA-N
MW471.48 g/mol
LogP3.80
Rot. Bonds4

About 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466461) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466461
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H24F3N5O2/c1-15-13-32(21-10-22(33)30(3)20-8-7-18(11-28)29-23(20)21)16(2)12-31(15)14-17-5-4-6-19(9-17)34-24(25,26)27/h4-10,15-16H,12-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyDTSHYSLOTZTVFB-CVEARBPZSA-N
XLogP3.80
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466461) is 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is DTSHYSLOTZTVFB-CVEARBPZSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-15-13-32(21-10-22(33)30(3)20-8-7-18(11-28)29-23(20)21)16(2)12-31(15)14-17-5-4-6-19(9-17)34-24(25,26)27/h4-10,15-16H,12-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 471.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).