(1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide

C21H21F4N3O — CID 170617352

IUPAC(1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@H]3C[C@@H]2CN3CC(F)(F)F)cc1-c1cncc(F)c1
InChIInChI=1S/C21H21F4N3O/c1-12-2-3-16(6-18(12)13-4-15(22)9-26-8-13)27-20(29)19-7-17-5-14(19)10-28(17)11-21(23,24)25/h2-4,6,8-9,14,17,19H,5,7,10-11H2,1H3,(H,27,29)/t14-,17-,19+/m1/s1
InChIKeyTWYIIRAIJRWJDZ-BJZITVGISA-N
MW407.41 g/mol
LogP4.41
Rot. Bonds4

About (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide

(1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 170617352) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

Compound Name(1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide
PubChem CID170617352
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name(1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@H]3C[C@@H]2CN3CC(F)(F)F)cc1-c1cncc(F)c1
InChIInChI=1S/C21H21F4N3O/c1-12-2-3-16(6-18(12)13-4-15(22)9-26-8-13)27-20(29)19-7-17-5-14(19)10-28(17)11-21(23,24)25/h2-4,6,8-9,14,17,19H,5,7,10-11H2,1H3,(H,27,29)/t14-,17-,19+/m1/s1
InChIKeyTWYIIRAIJRWJDZ-BJZITVGISA-N
XLogP4.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,5R)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617417
(1S)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617237
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431677
(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170617226
(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447711
(1R,2R,5R)-2-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617393
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 170617381
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617322
ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide
CID 170617268
(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 169176649
N-(4-methyl-3-pyridin-2-ylphenyl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 169175846

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide?
The IUPAC name of (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide (CID 170617352) is (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide.
What is the SMILES notation for (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide?
The canonical SMILES for (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide is Cc1ccc(NC(=O)[C@H]2C[C@H]3C[C@@H]2CN3CC(F)(F)F)cc1-c1cncc(F)c1.
What is the InChIKey of (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide?
The InChIKey is TWYIIRAIJRWJDZ-BJZITVGISA-N. The full InChI is InChI=1S/C21H21F4N3O/c1-12-2-3-16(6-18(12)13-4-15(22)9-26-8-13)27-20(29)19-7-17-5-14(19)10-28(17)11-21(23,24)25/h2-4,6,8-9,14,17,19H,5,7,10-11H2,1H3,(H,27,29)/t14-,17-,19+/m1/s1.
What are the key properties of (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide?
(1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-(2,2,2-trifluoroethyl)-2-azabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 170617352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).