[(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C25H31F6N3O3 — CID 71517403

IUPAC[(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@H]2C[C@@H](C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H31F6N3O3/c1-36-21-13-37-5-3-20(21)33-18-8-15-7-16(24(26,27)28)9-23(15,10-18)22(35)34-4-2-19-14(12-34)6-17(11-32-19)25(29,30)31/h6,11,15-16,18,20-21,33H,2-5,7-10,12-13H2,1H3/t15-,16-,18-,20?,21?,23-/m1/s1
InChIKeyDVAMLNLIEXHHFO-GTQABJMGSA-N
MW535.53 g/mol
LogP4.12
Rot. Bonds4

About [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 71517403) has the molecular formula C25H31F6N3O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID71517403
Molecular FormulaC25H31F6N3O3
Molecular Weight535.53 g/mol
Exact Mass535.23
IUPAC Name[(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCOC1COCCC1N[C@@H]1C[C@H]2C[C@@H](C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H31F6N3O3/c1-36-21-13-37-5-3-20(21)33-18-8-15-7-16(24(26,27)28)9-23(15,10-18)22(35)34-4-2-19-14(12-34)6-17(11-32-19)25(29,30)31/h6,11,15-16,18,20-21,33H,2-5,7-10,12-13H2,1H3/t15-,16-,18-,20?,21?,23-/m1/s1
InChIKeyDVAMLNLIEXHHFO-GTQABJMGSA-N
XLogP4.12
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 71517403) is [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COC1COCCC1N[C@@H]1C[C@H]2C[C@@H](C(F)(F)F)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is DVAMLNLIEXHHFO-GTQABJMGSA-N. The full InChI is InChI=1S/C25H31F6N3O3/c1-36-21-13-37-5-3-20(21)33-18-8-15-7-16(24(26,27)28)9-23(15,10-18)22(35)34-4-2-19-14(12-34)6-17(11-32-19)25(29,30)31/h6,11,15-16,18,20-21,33H,2-5,7-10,12-13H2,1H3/t15-,16-,18-,20?,21?,23-/m1/s1.
What are the key properties of [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 535.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,5R,6aR)-2-[(3-methoxyoxan-4-yl)amino]-5-(trifluoromethyl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 71517403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).