(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

C20H17ClF4N2O2 — CID 170743675

IUPAC(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CC2CCC(C1)N2c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C20H17ClF4N2O2/c21-16-8-11(22)4-7-14(16)19(29)26-9-12-5-6-13(10-26)27(12)17-3-1-2-15(18(17)28)20(23,24)25/h1-4,7-8,12-13,28H,5-6,9-10H2
InChIKeyLHQPFQAFJHLYGM-UHFFFAOYSA-N
MW428.81 g/mol
LogP4.70
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 170743675) has the molecular formula C20H17ClF4N2O2 and a molecular weight of 428.81 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID170743675
Molecular FormulaC20H17ClF4N2O2
Molecular Weight428.81 g/mol
Exact Mass428.09
IUPAC Name(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CC2CCC(C1)N2c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C20H17ClF4N2O2/c21-16-8-11(22)4-7-14(16)19(29)26-9-12-5-6-13(10-26)27(12)17-3-1-2-15(18(17)28)20(23,24)25/h1-4,7-8,12-13,28H,5-6,9-10H2
InChIKeyLHQPFQAFJHLYGM-UHFFFAOYSA-N
XLogP4.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate
CID 170743791
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide
CID 170743695
N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide
CID 170743621
N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
CID 170743622
3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide
CID 170743768
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989302
(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743906
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 133126047

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (CID 170743675) is (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CC2CCC(C1)N2c1cccc(C(F)(F)F)c1O.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is LHQPFQAFJHLYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O2/c21-16-8-11(22)4-7-14(16)19(29)26-9-12-5-6-13(10-26)27(12)17-3-1-2-15(18(17)28)20(23,24)25/h1-4,7-8,12-13,28H,5-6,9-10H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 428.81 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 170743675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).