methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate

C15H14F6N2O3 — CID 178121350

IUPACmethyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@H]2O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C15H14F6N2O3/c1-26-13(25)12-8-4-7(5-9(8)24)23(12)11-3-6(14(16,17)18)2-10(22-11)15(19,20)21/h2-3,7-9,12,24H,4-5H2,1H3/t7-,8+,9+,12-/m0/s1
InChIKeyYDVJAAJYDHOSEG-HAYRHPOISA-N
MW384.28 g/mol
LogP2.62
Rot. Bonds2

About methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 178121350) has the molecular formula C15H14F6N2O3 and a molecular weight of 384.28 g/mol. Its IUPAC name is methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID178121350
Molecular FormulaC15H14F6N2O3
Molecular Weight384.28 g/mol
Exact Mass384.09
IUPAC Namemethyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@H]2O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C15H14F6N2O3/c1-26-13(25)12-8-4-7(5-9(8)24)23(12)11-3-6(14(16,17)18)2-10(22-11)15(19,20)21/h2-3,7-9,12,24H,4-5H2,1H3/t7-,8+,9+,12-/m0/s1
InChIKeyYDVJAAJYDHOSEG-HAYRHPOISA-N
XLogP2.62
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate 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,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121218
ethyl 4-[4,6-bis(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 2747411
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121312
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121201
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121141
(4S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 169073265
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide
CID 178121118
(2S)-1-[4,6-bis(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 166155818
2,4,6-tris(trifluoromethyl)pyridine
CID 14937918
(1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane
CID 178121169
2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrimidin-4-one
CID 178121167
methyl (2S)-3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 162602015

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 178121350) is methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H](C[C@H]2O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is YDVJAAJYDHOSEG-HAYRHPOISA-N. The full InChI is InChI=1S/C15H14F6N2O3/c1-26-13(25)12-8-4-7(5-9(8)24)23(12)11-3-6(14(16,17)18)2-10(22-11)15(19,20)21/h2-3,7-9,12,24H,4-5H2,1H3/t7-,8+,9+,12-/m0/s1.
What are the key properties of methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 384.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 178121350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).