6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C26H27F7N4O3 — CID 87333901

IUPAC6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(F)cc1C(F)(F)F)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C26H27F7N4O3/c1-24(2,40-20-7-4-15(27)9-19(20)26(31,32)33)23(39)36-16-10-17-5-6-18(11-16)37(17)21-8-3-14(12-34-21)22(38)35-13-25(28,29)30/h3-4,7-9,12,16-18H,5-6,10-11,13H2,1-2H3,(H,35,38)(H,36,39)/t16?,17-,18+
InChIKeyBMEHWYBVEVRDIF-AYHJJNSGSA-N
MW576.51 g/mol
LogP5.01
Rot. Bonds7

About 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 87333901) has the molecular formula C26H27F7N4O3 and a molecular weight of 576.51 g/mol. Its IUPAC name is 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID87333901
Molecular FormulaC26H27F7N4O3
Molecular Weight576.51 g/mol
Exact Mass576.20
IUPAC Name6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(F)cc1C(F)(F)F)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1
InChIInChI=1S/C26H27F7N4O3/c1-24(2,40-20-7-4-15(27)9-19(20)26(31,32)33)23(39)36-16-10-17-5-6-18(11-16)37(17)21-8-3-14(12-34-21)22(38)35-13-25(28,29)30/h3-4,7-9,12,16-18H,5-6,10-11,13H2,1-2H3,(H,35,38)(H,36,39)/t16?,17-,18+
InChIKeyBMEHWYBVEVRDIF-AYHJJNSGSA-N
XLogP5.01
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 87333901) is 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1ccc(F)cc1C(F)(F)F)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cn1.
What is the InChIKey of 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is BMEHWYBVEVRDIF-AYHJJNSGSA-N. The full InChI is InChI=1S/C26H27F7N4O3/c1-24(2,40-20-7-4-15(27)9-19(20)26(31,32)33)23(39)36-16-10-17-5-6-18(11-16)37(17)21-8-3-14(12-34-21)22(38)35-13-25(28,29)30/h3-4,7-9,12,16-18H,5-6,10-11,13H2,1-2H3,(H,35,38)(H,36,39)/t16?,17-,18+.
What are the key properties of 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 576.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-[[2-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87333901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).