(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol

C19H26F3NO3 — CID 148933090

IUPAC(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(OC(F)(F)F)c([C@@]2(O)C[C@@H]3CC[C@@H](C3)[C@@H]2CN(C)C)c1
InChIInChI=1S/C19H26F3NO3/c1-23(2)11-16-13-5-4-12(8-13)10-18(16,24)15-9-14(25-3)6-7-17(15)26-19(20,21)22/h6-7,9,12-13,16,24H,4-5,8,10-11H2,1-3H3/t12-,13+,16+,18+/m1/s1
InChIKeyPMIDRRSWTYTLIS-IHHFWDAISA-N
MW373.42 g/mol
LogP3.78
Rot. Bonds5

About (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol

(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol (PubChem CID 148933090) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol
PubChem CID148933090
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(OC(F)(F)F)c([C@@]2(O)C[C@@H]3CC[C@@H](C3)[C@@H]2CN(C)C)c1
InChIInChI=1S/C19H26F3NO3/c1-23(2)11-16-13-5-4-12(8-13)10-18(16,24)15-9-14(25-3)6-7-17(15)26-19(20,21)22/h6-7,9,12-13,16,24H,4-5,8,10-11H2,1-3H3/t12-,13+,16+,18+/m1/s1
InChIKeyPMIDRRSWTYTLIS-IHHFWDAISA-N
XLogP3.78
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol (CID 148933090) is (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol is COc1ccc(OC(F)(F)F)c([C@@]2(O)C[C@@H]3CC[C@@H](C3)[C@@H]2CN(C)C)c1.
What is the InChIKey of (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol?
The InChIKey is PMIDRRSWTYTLIS-IHHFWDAISA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-23(2)11-16-13-5-4-12(8-13)10-18(16,24)15-9-14(25-3)6-7-17(15)26-19(20,21)22/h6-7,9,12-13,16,24H,4-5,8,10-11H2,1-3H3/t12-,13+,16+,18+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol?
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol has a molecular weight of 373.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 148933090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).