N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide

C25H25Cl2N3O — CID 10173794

IUPACN-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide
SMILESCC(NC(=O)C1CCc2cccnc2N1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25Cl2N3O/c1-16(29-25(31)23-13-8-19-3-2-14-28-24(19)30-23)22(18-6-11-21(27)12-7-18)15-17-4-9-20(26)10-5-17/h2-7,9-12,14,16,22-23H,8,13,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyQYCFAQYEQBGPDH-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.65
Rot. Bonds6

About N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide

N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide (PubChem CID 10173794) has the molecular formula C25H25Cl2N3O and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide
PubChem CID10173794
Molecular FormulaC25H25Cl2N3O
Molecular Weight454.40 g/mol
Exact Mass453.14
IUPAC NameN-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide
SMILESCC(NC(=O)C1CCc2cccnc2N1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25Cl2N3O/c1-16(29-25(31)23-13-8-19-3-2-14-28-24(19)30-23)22(18-6-11-21(27)12-7-18)15-17-4-9-20(26)10-5-17/h2-7,9-12,14,16,22-23H,8,13,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyQYCFAQYEQBGPDH-UHFFFAOYSA-N
XLogP5.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide?
The IUPAC name of N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide (CID 10173794) is N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide.
What is the SMILES notation for N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide?
The canonical SMILES for N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide is CC(NC(=O)C1CCc2cccnc2N1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide?
The InChIKey is QYCFAQYEQBGPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O/c1-16(29-25(31)23-13-8-19-3-2-14-28-24(19)30-23)22(18-6-11-21(27)12-7-18)15-17-4-9-20(26)10-5-17/h2-7,9-12,14,16,22-23H,8,13,15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide?
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide has a molecular weight of 454.40 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide is sourced from PubChem (CID 10173794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).