(1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide

C15H15ClF4N2O — CID 166295657

IUPAC(1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
SMILESO=C(NCC(c1ccc(F)cc1Cl)C(F)(F)F)[C@@H]1[C@@H]2CN[C@H]1C2
InChIInChI=1S/C15H15ClF4N2O/c16-11-4-8(17)1-2-9(11)10(15(18,19)20)6-22-14(23)13-7-3-12(13)21-5-7/h1-2,4,7,10,12-13,21H,3,5-6H2,(H,22,23)/t7-,10?,12-,13+/m0/s1
InChIKeyBMUWUJLSCMOZSO-DGBDVLCXSA-N
MW350.74 g/mol
LogP2.85
Rot. Bonds4

About (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide

(1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide (PubChem CID 166295657) has the molecular formula C15H15ClF4N2O and a molecular weight of 350.74 g/mol. Its IUPAC name is (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide.

Molecular Properties

Compound Name(1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
PubChem CID166295657
Molecular FormulaC15H15ClF4N2O
Molecular Weight350.74 g/mol
Exact Mass350.08
IUPAC Name(1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
SMILESO=C(NCC(c1ccc(F)cc1Cl)C(F)(F)F)[C@@H]1[C@@H]2CN[C@H]1C2
InChIInChI=1S/C15H15ClF4N2O/c16-11-4-8(17)1-2-9(11)10(15(18,19)20)6-22-14(23)13-7-3-12(13)21-5-7/h1-2,4,7,10,12-13,21H,3,5-6H2,(H,22,23)/t7-,10?,12-,13+/m0/s1
InChIKeyBMUWUJLSCMOZSO-DGBDVLCXSA-N
XLogP2.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide with MolForge

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Related Compounds

4-[[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]amino]-2,3-dihydroxy-2,3-dimethyl-4-oxobutanoic acid
CID 167837711
N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119786052
(1S,5R)-N-(2,3,3,3-tetrafluoropropyl)-3-azabicyclo[3.1.1]heptane-6-carboxamide
CID 166339490
(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 154800968
2-azabicyclo[2.1.1]hexan-5-yl-(5-chlorothiophen-2-yl)methanone
CID 130986231
(3S)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropan-1-ol
CID 131260028
N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119325005
(2R,3S)-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120934105
[1-(2-chloro-4-fluorophenyl)-3-cyclopropylpropyl]hydrazine
CID 105215437
[2-(2-bicyclo[2.2.1]heptanyl)-1-(2-chloro-4-fluorophenyl)ethyl]hydrazine
CID 105215533
5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211266
trans-(1S,2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95625877

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The IUPAC name of (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide (CID 166295657) is (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide.
What is the SMILES notation for (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The canonical SMILES for (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide is O=C(NCC(c1ccc(F)cc1Cl)C(F)(F)F)[C@@H]1[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide?
The InChIKey is BMUWUJLSCMOZSO-DGBDVLCXSA-N. The full InChI is InChI=1S/C15H15ClF4N2O/c16-11-4-8(17)1-2-9(11)10(15(18,19)20)6-22-14(23)13-7-3-12(13)21-5-7/h1-2,4,7,10,12-13,21H,3,5-6H2,(H,22,23)/t7-,10?,12-,13+/m0/s1.
What are the key properties of (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide?
(1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide has a molecular weight of 350.74 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-N-[2-(2-chloro-4-fluorophenyl)-3,3,3-trifluoropropyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide is sourced from PubChem (CID 166295657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).