(3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide

C22H22F3N3O — CID 169177101

IUPAC(3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4CC42N(CC(F)(F)F)C3)cc1-c1ccccn1
InChIInChI=1S/C22H22F3N3O/c1-13-5-6-16(9-17(13)18-4-2-3-7-26-18)27-20(29)19-14-8-15-10-21(15,19)28(11-14)12-22(23,24)25/h2-7,9,14-15,19H,8,10-12H2,1H3,(H,27,29)/t14-,15+,19-,21?/m1/s1
InChIKeyLBKKQZDSZMQHJU-NMJBJHEPSA-N
MW401.43 g/mol
LogP4.27
Rot. Bonds4

About (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide

(3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide (PubChem CID 169177101) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide.

Molecular Properties

Compound Name(3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide
PubChem CID169177101
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name(3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4CC42N(CC(F)(F)F)C3)cc1-c1ccccn1
InChIInChI=1S/C22H22F3N3O/c1-13-5-6-16(9-17(13)18-4-2-3-7-26-18)27-20(29)19-14-8-15-10-21(15,19)28(11-14)12-22(23,24)25/h2-7,9,14-15,19H,8,10-12H2,1H3,(H,27,29)/t14-,15+,19-,21?/m1/s1
InChIKeyLBKKQZDSZMQHJU-NMJBJHEPSA-N
XLogP4.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide?
The IUPAC name of (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide (CID 169177101) is (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide.
What is the SMILES notation for (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide?
The canonical SMILES for (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide is Cc1ccc(NC(=O)[C@H]2[C@@H]3C[C@H]4CC42N(CC(F)(F)F)C3)cc1-c1ccccn1.
What is the InChIKey of (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide?
The InChIKey is LBKKQZDSZMQHJU-NMJBJHEPSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-13-5-6-16(9-17(13)18-4-2-3-7-26-18)27-20(29)19-14-8-15-10-21(15,19)28(11-14)12-22(23,24)25/h2-7,9,14-15,19H,8,10-12H2,1H3,(H,27,29)/t14-,15+,19-,21?/m1/s1.
What are the key properties of (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide?
(3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S)-N-(4-methyl-3-pyridin-2-ylphenyl)-7-(2,2,2-trifluoroethyl)-7-azatricyclo[3.2.1.01,3]octane-8-carboxamide is sourced from PubChem (CID 169177101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).