(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C24H20ClF3N4O — CID 149155408

IUPAC(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(Cl)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20ClF3N4O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28/h1-6,9-10,13-14,17,20H,7-8,11-12H2
InChIKeyROERVLCYOGDJRY-UHFFFAOYSA-N
MW472.90 g/mol
LogP5.45
Rot. Bonds4

About (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 149155408) has the molecular formula C24H20ClF3N4O and a molecular weight of 472.90 g/mol. Its IUPAC name is (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID149155408
Molecular FormulaC24H20ClF3N4O
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(Cl)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20ClF3N4O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28/h1-6,9-10,13-14,17,20H,7-8,11-12H2
InChIKeyROERVLCYOGDJRY-UHFFFAOYSA-N
XLogP5.45
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.90
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-2-pyridin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 148800260
(3-methyl-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412009
(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(4-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159062866
(3-ethoxy-6-methyl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 160674959
[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
[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
[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-pyrimidin-2-ylphenyl)-[2-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(4-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 158999512
[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
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159398093
[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
6-[[7-[3-methyl-2-(triazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl]methyl]pyridine-3-carbonitrile
CID 146919680

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 149155408) is (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(Cl)c1-c1ncccn1)N1C2CCC1C(Cc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is ROERVLCYOGDJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O/c25-19-4-1-3-18(21(19)22-29-9-2-10-30-22)23(33)32-17-7-8-20(32)14(12-17)11-16-6-5-15(13-31-16)24(26,27)28/h1-6,9-10,13-14,17,20H,7-8,11-12H2.
What are the key properties of (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 472.90 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 149155408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).