3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide

C14H16F5N3O2 — CID 178036078

IUPAC3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide
SMILESC[C@@H](Oc1cc(CNC(=O)C2CC(C(F)F)C2)ncn1)C(F)(F)F
InChIInChI=1S/C14H16F5N3O2/c1-7(14(17,18)19)24-11-4-10(21-6-22-11)5-20-13(23)9-2-8(3-9)12(15)16/h4,6-9,12H,2-3,5H2,1H3,(H,20,23)/t7-,8?,9?/m1/s1
InChIKeyZVJQRZXVPYZFLO-AFPNSQJFSA-N
MW353.29 g/mol
LogP2.71
Rot. Bonds6

About 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide

3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide (PubChem CID 178036078) has the molecular formula C14H16F5N3O2 and a molecular weight of 353.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide
PubChem CID178036078
Molecular FormulaC14H16F5N3O2
Molecular Weight353.29 g/mol
Exact Mass353.12
IUPAC Name3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide
SMILESC[C@@H](Oc1cc(CNC(=O)C2CC(C(F)F)C2)ncn1)C(F)(F)F
InChIInChI=1S/C14H16F5N3O2/c1-7(14(17,18)19)24-11-4-10(21-6-22-11)5-20-13(23)9-2-8(3-9)12(15)16/h4,6-9,12H,2-3,5H2,1H3,(H,20,23)/t7-,8?,9?/m1/s1
InChIKeyZVJQRZXVPYZFLO-AFPNSQJFSA-N
XLogP2.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-difluoro-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclohexane-1-carboxamide
CID 178036134
3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 178036106
ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea
CID 171787486
4-cyclopropyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidine
CID 126954441
N-[(6-methylpyrimidin-4-yl)methyl]cyclobutanecarboxamide
CID 122263469
N-(1,3-oxazol-4-ylmethyl)-3-propan-2-ylcyclobutane-1-carboxamide
CID 164877003
2-(6-propan-2-yloxypyrimidin-4-yl)acetic acid
CID 83879728
6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-amine
CID 80877295
1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
CID 168892368
2,2,2-trifluoro-N-[(6-methylpyrimidin-4-yl)methyl]acetamide
CID 122263474
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]cyclohexanecarboxamide
CID 122262450
2-(2-cyclopropyl-2-oxoethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 158894130

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide (CID 178036078) is 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide is C[C@@H](Oc1cc(CNC(=O)C2CC(C(F)F)C2)ncn1)C(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide?
The InChIKey is ZVJQRZXVPYZFLO-AFPNSQJFSA-N. The full InChI is InChI=1S/C14H16F5N3O2/c1-7(14(17,18)19)24-11-4-10(21-6-22-11)5-20-13(23)9-2-8(3-9)12(15)16/h4,6-9,12H,2-3,5H2,1H3,(H,20,23)/t7-,8?,9?/m1/s1.
What are the key properties of 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide?
3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide has a molecular weight of 353.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 178036078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).