propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate

C22H28F3N3O3 — CID 145286346

IUPACpropan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
SMILESCC(C)CC(C)COc1ccc(-c2ccnc(NC(=O)OC(C)C)n2)cc1C(F)(F)F
InChIInChI=1S/C22H28F3N3O3/c1-13(2)10-15(5)12-30-19-7-6-16(11-17(19)22(23,24)25)18-8-9-26-20(27-18)28-21(29)31-14(3)4/h6-9,11,13-15H,10,12H2,1-5H3,(H,26,27,28,29)
InChIKeyPGZANKVMWOMFOS-UHFFFAOYSA-N
MW439.48 g/mol
LogP6.18
Rot. Bonds8

About propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate

propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate (PubChem CID 145286346) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
PubChem CID145286346
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Namepropan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
SMILESCC(C)CC(C)COc1ccc(-c2ccnc(NC(=O)OC(C)C)n2)cc1C(F)(F)F
InChIInChI=1S/C22H28F3N3O3/c1-13(2)10-15(5)12-30-19-7-6-16(11-17(19)22(23,24)25)18-8-9-26-20(27-18)28-21(29)31-14(3)4/h6-9,11,13-15H,10,12H2,1-5H3,(H,26,27,28,29)
InChIKeyPGZANKVMWOMFOS-UHFFFAOYSA-N
XLogP6.18
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876
2-cyclopentyl-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 138506527
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510
5-bromo-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]furan-2-carboxamide
CID 138506505
5-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-4-methylpentan-2-amine
CID 146208216
methyl N-[4-[6-(2,4-dimethylpentoxy)-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]carbamate
CID 144939981
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate (CID 145286346) is propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate is CC(C)CC(C)COc1ccc(-c2ccnc(NC(=O)OC(C)C)n2)cc1C(F)(F)F.
What is the InChIKey of propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate?
The InChIKey is PGZANKVMWOMFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-13(2)10-15(5)12-30-19-7-6-16(11-17(19)22(23,24)25)18-8-9-26-20(27-18)28-21(29)31-14(3)4/h6-9,11,13-15H,10,12H2,1-5H3,(H,26,27,28,29).
What are the key properties of propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate?
propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate has a molecular weight of 439.48 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 145286346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).