6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide

C26H29Cl2F3N4O4 — CID 67275794

IUPAC6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(O)C(F)(F)F)cn1
InChIInChI=1S/C26H29Cl2F3N4O4/c1-25(2,39-20-7-4-15(27)9-19(20)28)24(38)34-16-10-17-5-6-18(11-16)35(17)22-8-3-14(12-32-22)23(37)33-13-21(36)26(29,30)31/h3-4,7-9,12,16-18,21,36H,5-6,10-11,13H2,1-2H3,(H,33,37)(H,34,38)/t16?,17-,18+,21?
InChIKeyRCOBTRSEGBWPTO-TZKKQGAMSA-N
MW589.44 g/mol
LogP4.51
Rot. Bonds8

About 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide

6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 67275794) has the molecular formula C26H29Cl2F3N4O4 and a molecular weight of 589.44 g/mol. Its IUPAC name is 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide
PubChem CID67275794
Molecular FormulaC26H29Cl2F3N4O4
Molecular Weight589.44 g/mol
Exact Mass588.15
IUPAC Name6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(O)C(F)(F)F)cn1
InChIInChI=1S/C26H29Cl2F3N4O4/c1-25(2,39-20-7-4-15(27)9-19(20)28)24(38)34-16-10-17-5-6-18(11-16)35(17)22-8-3-14(12-32-22)23(37)33-13-21(36)26(29,30)31/h3-4,7-9,12,16-18,21,36H,5-6,10-11,13H2,1-2H3,(H,33,37)(H,34,38)/t16?,17-,18+,21?
InChIKeyRCOBTRSEGBWPTO-TZKKQGAMSA-N
XLogP4.51
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.44
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide (CID 67275794) is 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide is CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(O)C(F)(F)F)cn1.
What is the InChIKey of 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide?
The InChIKey is RCOBTRSEGBWPTO-TZKKQGAMSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O4/c1-25(2,39-20-7-4-15(27)9-19(20)28)24(38)34-16-10-17-5-6-18(11-16)35(17)22-8-3-14(12-32-22)23(37)33-13-21(36)26(29,30)31/h3-4,7-9,12,16-18,21,36H,5-6,10-11,13H2,1-2H3,(H,33,37)(H,34,38)/t16?,17-,18+,21?.
What are the key properties of 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide?
6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 589.44 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 67275794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).