[(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C21H27F3IN3O3 — CID 162549422

IUPAC[(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1([C@@H](O)I)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C21H27F3IN3O3/c22-21(23,24)14-9-13-12-28(6-2-17(13)26-11-14)19(30)20(18(25)29)5-1-16(10-20)27-15-3-7-31-8-4-15/h9,11,15-16,18,27,29H,1-8,10,12H2/t16-,18-,20+/m1/s1
InChIKeyOLAPPDQOGZNBQC-POAQFYNOSA-N
MW553.36 g/mol
LogP3.05
Rot. Bonds4

About [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 162549422) has the molecular formula C21H27F3IN3O3 and a molecular weight of 553.36 g/mol. Its IUPAC name is [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID162549422
Molecular FormulaC21H27F3IN3O3
Molecular Weight553.36 g/mol
Exact Mass553.10
IUPAC Name[(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1([C@@H](O)I)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C21H27F3IN3O3/c22-21(23,24)14-9-13-12-28(6-2-17(13)26-11-14)19(30)20(18(25)29)5-1-16(10-20)27-15-3-7-31-8-4-15/h9,11,15-16,18,27,29H,1-8,10,12H2/t16-,18-,20+/m1/s1
InChIKeyOLAPPDQOGZNBQC-POAQFYNOSA-N
XLogP3.05
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 162549422) is [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1([C@@H](O)I)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is OLAPPDQOGZNBQC-POAQFYNOSA-N. The full InChI is InChI=1S/C21H27F3IN3O3/c22-21(23,24)14-9-13-12-28(6-2-17(13)26-11-14)19(30)20(18(25)29)5-1-16(10-20)27-15-3-7-31-8-4-15/h9,11,15-16,18,27,29H,1-8,10,12H2/t16-,18-,20+/m1/s1.
What are the key properties of [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 553.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[(S)-hydroxy(iodo)methyl]-3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 162549422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).