3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane

About 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane

3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane (PubChem CID 143080677) has the molecular formula C24H39ClF3N3O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane.

Molecular Properties

Compound Name	3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
PubChem CID	143080677
Molecular Formula	C24H39ClF3N3O2
Molecular Weight	494.04 g/mol
Exact Mass	493.27
IUPAC Name	3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
SMILES	CC(C)(CO)CCl.CCC.CNC1CCC(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChI	InChI=1S/C16H20F3N3O.C5H11ClO.C3H8/c1-20-13-3-2-10(7-13)15(23)22-5-4-14-11(9-22)6-12(8-21-14)16(17,18)19;1-5(2,3-6)4-7;1-3-2/h6,8,10,13,20H,2-5,7,9H2,1H3;7H,3-4H2,1-2H3;3H2,1-2H3
InChIKey	QEULPXDWHRXMDF-UHFFFAOYSA-N
XLogP	5.03
TPSA	65.46 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane?

The IUPAC name of 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane (CID 143080677) is 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane.

What is the SMILES notation for 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane?

The canonical SMILES for 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane is CC(C)(CO)CCl.CCC.CNC1CCC(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane?

The InChIKey is QEULPXDWHRXMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O.C5H11ClO.C3H8/c1-20-13-3-2-10(7-13)15(23)22-5-4-14-11(9-22)6-12(8-21-14)16(17,18)19;1-5(2,3-6)4-7;1-3-2/h6,8,10,13,20H,2-5,7,9H2,1H3;7H,3-4H2,1-2H3;3H2,1-2H3.

What are the key properties of 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane?

3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane has a molecular weight of 494.04 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2,2-dimethylpropan-1-ol;[3-(methylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane is sourced from PubChem (CID 143080677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).