N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C21H24ClF3N4O2 — CID 147050662

IUPACN-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2CC(F)(F)F)C1
InChIInChI=1S/C21H24ClF3N4O2/c1-20(2,3)31-16-11-29(12-16)19(30)27-10-14-5-4-13(8-15(14)9-21(23,24)25)17-6-7-26-18(22)28-17/h4-8,16H,9-12H2,1-3H3,(H,27,30)
InChIKeyBBFVYGMIYVJODZ-UHFFFAOYSA-N
MW456.90 g/mol
LogP4.61
Rot. Bonds5

About N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 147050662) has the molecular formula C21H24ClF3N4O2 and a molecular weight of 456.90 g/mol. Its IUPAC name is N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID147050662
Molecular FormulaC21H24ClF3N4O2
Molecular Weight456.90 g/mol
Exact Mass456.15
IUPAC NameN-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2CC(F)(F)F)C1
InChIInChI=1S/C21H24ClF3N4O2/c1-20(2,3)31-16-11-29(12-16)19(30)27-10-14-5-4-13(8-15(14)9-21(23,24)25)17-6-7-26-18(22)28-17/h4-8,16H,9-12H2,1-3H3,(H,27,30)
InChIKeyBBFVYGMIYVJODZ-UHFFFAOYSA-N
XLogP4.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Biib-068
CID 118139356
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639041
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166635969
5-{5-[2-(Morpholin-4-ylmethyl)-4-(trifluoromethyl)phenyl]pyridin-2-yl}pyrimidin-2-amine
CID 90314478
N-(1-(4-((2-((2-Methoxyethyl)(methyl)amino)pyrimidin-4-yl)ethynyl)phenyl)propan-2-yl)acetamide
CID 66614562
N-[1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635253
N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635502
N-[[5-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166625724
N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66634851
N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 56684381
4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 171315003

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 147050662) is N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2CC(F)(F)F)C1.
What is the InChIKey of N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is BBFVYGMIYVJODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O2/c1-20(2,3)31-16-11-29(12-16)19(30)27-10-14-5-4-13(8-15(14)9-21(23,24)25)17-6-7-26-18(22)28-17/h4-8,16H,9-12H2,1-3H3,(H,27,30).
What are the key properties of N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 456.90 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloropyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 147050662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).