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

C28H34F3N3O — CID 59703249

IUPAC[(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3ccccc3)C2)C1
InChIInChI=1S/C28H34F3N3O/c1-19(2)27(11-8-24(15-27)33-12-9-21(17-33)20-6-4-3-5-7-20)26(35)34-13-10-25-22(18-34)14-23(16-32-25)28(29,30)31/h3-7,14,16,19,21,24H,8-13,15,17-18H2,1-2H3/t21?,24-,27+/m1/s1
InChIKeyUTYZXCSTDLLJOJ-IHOFCPMLSA-N
MW485.59 g/mol
LogP5.67
Rot. Bonds4

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

[(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 59703249) has the molecular formula C28H34F3N3O and a molecular weight of 485.59 g/mol. Its IUPAC name is [(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID59703249
Molecular FormulaC28H34F3N3O
Molecular Weight485.59 g/mol
Exact Mass485.27
IUPAC Name[(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3ccccc3)C2)C1
InChIInChI=1S/C28H34F3N3O/c1-19(2)27(11-8-24(15-27)33-12-9-21(17-33)20-6-4-3-5-7-20)26(35)34-13-10-25-22(18-34)14-23(16-32-25)28(29,30)31/h3-7,14,16,19,21,24H,8-13,15,17-18H2,1-2H3/t21?,24-,27+/m1/s1
InChIKeyUTYZXCSTDLLJOJ-IHOFCPMLSA-N
XLogP5.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 59703249) is [(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-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-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3ccccc3)C2)C1.
What is the InChIKey of [(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is UTYZXCSTDLLJOJ-IHOFCPMLSA-N. The full InChI is InChI=1S/C28H34F3N3O/c1-19(2)27(11-8-24(15-27)33-12-9-21(17-33)20-6-4-3-5-7-20)26(35)34-13-10-25-22(18-34)14-23(16-32-25)28(29,30)31/h3-7,14,16,19,21,24H,8-13,15,17-18H2,1-2H3/t21?,24-,27+/m1/s1.
What are the key properties of [(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 485.59 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(3-phenylpyrrolidin-1-yl)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 59703249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).