[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H18ClF4N5O — CID 147459636

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C22H18ClF4N5O/c23-16-10-13(22(25,26)27)11-28-18(16)9-12-8-14-4-5-19(12)31(14)21(33)15-2-1-3-17(24)20(15)32-29-6-7-30-32/h1-3,6-7,10-12,14,19H,4-5,8-9H2
InChIKeyDZRHCKAYUHRREE-UHFFFAOYSA-N
MW479.87 g/mol
LogP4.71
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 147459636) has the molecular formula C22H18ClF4N5O and a molecular weight of 479.87 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID147459636
Molecular FormulaC22H18ClF4N5O
Molecular Weight479.87 g/mol
Exact Mass479.11
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C22H18ClF4N5O/c23-16-10-13(22(25,26)27)11-28-18(16)9-12-8-14-4-5-19(12)31(14)21(33)15-2-1-3-17(24)20(15)32-29-6-7-30-32/h1-3,6-7,10-12,14,19H,4-5,8-9H2
InChIKeyDZRHCKAYUHRREE-UHFFFAOYSA-N
XLogP4.71
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 158775135
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 146940178
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 159697011
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412705
(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 149155408
(3-fluoro-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 148800260
[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone;[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone;[2-[(5-bromopyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 158389753
[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412280
[(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90412060
[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118867981
[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90442545
[2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412129

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 147459636) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1C2CCC1C(Cc1ncc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DZRHCKAYUHRREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O/c23-16-10-13(22(25,26)27)11-28-18(16)9-12-8-14-4-5-19(12)31(14)21(33)15-2-1-3-17(24)20(15)32-29-6-7-30-32/h1-3,6-7,10-12,14,19H,4-5,8-9H2.
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 479.87 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 147459636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).