N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide

C28H23F6N3O2 — CID 10053205

IUPACN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide
SMILESCc1ccc(-c2c(C(=O)N(C)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIInChI=1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m0/s1
InChIKeyTTZWDLZPHOQUAU-INIZCTEOSA-N
MW547.50 g/mol
LogP6.78
Rot. Bonds4

About N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide

N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide (PubChem CID 10053205) has the molecular formula C28H23F6N3O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide
PubChem CID10053205
Molecular FormulaC28H23F6N3O2
Molecular Weight547.50 g/mol
Exact Mass547.17
IUPAC NameN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide
SMILESCc1ccc(-c2c(C(=O)N(C)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIInChI=1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m0/s1
InChIKeyTTZWDLZPHOQUAU-INIZCTEOSA-N
XLogP6.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide?
The IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide (CID 10053205) is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide is Cc1ccc(-c2c(C(=O)N(C)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1.
What is the InChIKey of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide?
The InChIKey is TTZWDLZPHOQUAU-INIZCTEOSA-N. The full InChI is InChI=1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide?
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide is sourced from PubChem (CID 10053205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).