3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde

C29H23F3N4O — CID 174518674

IUPAC3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESO=CC1NC=Cc2nc(-c3ccc(CNCc4ccc(C(F)(F)F)nc4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C29H23F3N4O/c30-29(31,32)27-11-8-20(17-35-27)16-33-15-19-6-9-22(10-7-19)28-23(21-4-2-1-3-5-21)14-24-25(36-28)12-13-34-26(24)18-37/h1-14,17-18,26,33-34H,15-16H2
InChIKeyCCCQJMGXQXGCGI-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.93
Rot. Bonds7

About 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde

3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (PubChem CID 174518674) has the molecular formula C29H23F3N4O and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
PubChem CID174518674
Molecular FormulaC29H23F3N4O
Molecular Weight500.52 g/mol
Exact Mass500.18
IUPAC Name3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESO=CC1NC=Cc2nc(-c3ccc(CNCc4ccc(C(F)(F)F)nc4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C29H23F3N4O/c30-29(31,32)27-11-8-20(17-35-27)16-33-15-19-6-9-22(10-7-19)28-23(21-4-2-1-3-5-21)14-24-25(36-28)12-13-34-26(24)18-37/h1-14,17-18,26,33-34H,15-16H2
InChIKeyCCCQJMGXQXGCGI-UHFFFAOYSA-N
XLogP5.93
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
CID 174504569
2-[4-[(imidazo[1,2-a]pyridin-2-ylmethylamino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
CID 174504720
2-[4-(hydroxymethyl)phenyl]-3-phenyl-7,8-dihydro-1,7-naphthyridine-8-carbaldehyde
CID 174544852
1-[4-(trifluoromethyl)phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]methanamine
CID 169111944
2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidine-5-carbaldehyde
CID 58259308
5-phenyl-2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 133096204
1,1-dideuterio-2,2-difluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 175089211
4-[4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]quinoline
CID 4126931
4-[6-phenyl-2-(trifluoromethyl)imidazo[1,2-a]pyrimidin-7-yl]benzaldehyde
CID 86703036
8-anilino-5-phenyl-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
CID 174612331
1-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]cyclobutane-1-carboxylic acid
CID 166288554
[4-[3-phenyl-5-[(pyridin-4-ylmethylamino)methyl]-1,6-naphthyridin-2-yl]phenyl]methanamine;trihydrochloride
CID 173038240

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The IUPAC name of 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (CID 174518674) is 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.
What is the SMILES notation for 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The canonical SMILES for 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is O=CC1NC=Cc2nc(-c3ccc(CNCc4ccc(C(F)(F)F)nc4)cc3)c(-c3ccccc3)cc21.
What is the InChIKey of 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The InChIKey is CCCQJMGXQXGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O/c30-29(31,32)27-11-8-20(17-35-27)16-33-15-19-6-9-22(10-7-19)28-23(21-4-2-1-3-5-21)14-24-25(36-28)12-13-34-26(24)18-37/h1-14,17-18,26,33-34H,15-16H2.
What are the key properties of 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde has a molecular weight of 500.52 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]phenyl]-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is sourced from PubChem (CID 174518674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).