[(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C26H32F3N3O2 — CID 11178999

IUPAC[(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOc1ccccc1CN[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C26H32F3N3O2/c1-17(2)25(10-8-21(13-25)30-14-18-6-4-5-7-23(18)34-3)24(33)32-11-9-22-19(16-32)12-20(15-31-22)26(27,28)29/h4-7,12,15,17,21,30H,8-11,13-14,16H2,1-3H3/t21-,25+/m1/s1
InChIKeyQEVOAJBJBGHHSE-BWKNWUBXSA-N
MW475.56 g/mol
LogP4.98
Rot. Bonds6

About [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 11178999) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID11178999
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name[(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOc1ccccc1CN[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C26H32F3N3O2/c1-17(2)25(10-8-21(13-25)30-14-18-6-4-5-7-23(18)34-3)24(33)32-11-9-22-19(16-32)12-20(15-31-22)26(27,28)29/h4-7,12,15,17,21,30H,8-11,13-14,16H2,1-3H3/t21-,25+/m1/s1
InChIKeyQEVOAJBJBGHHSE-BWKNWUBXSA-N
XLogP4.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 11178999) is [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COc1ccccc1CN[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is QEVOAJBJBGHHSE-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-17(2)25(10-8-21(13-25)30-14-18-6-4-5-7-23(18)34-3)24(33)32-11-9-22-19(16-32)12-20(15-31-22)26(27,28)29/h4-7,12,15,17,21,30H,8-11,13-14,16H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 475.56 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(2-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 11178999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).