(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one

C14H16F6N4O2 — CID 178127268

IUPAC(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
SMILESCc1nc(N[C@H](C)C(=O)N2C[C@H](OC(F)(F)F)[C@@H]2C)cc(C(F)(F)F)n1
InChIInChI=1S/C14H16F6N4O2/c1-6(12(25)24-5-9(7(24)2)26-14(18,19)20)21-11-4-10(13(15,16)17)22-8(3)23-11/h4,6-7,9H,5H2,1-3H3,(H,21,22,23)/t6-,7+,9+/m1/s1
InChIKeyBIOKIVIGHPCWOQ-FJXKBIBVSA-N
MW386.30 g/mol
LogP2.74
Rot. Bonds4

About (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one

(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one (PubChem CID 178127268) has the molecular formula C14H16F6N4O2 and a molecular weight of 386.30 g/mol. Its IUPAC name is (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
PubChem CID178127268
Molecular FormulaC14H16F6N4O2
Molecular Weight386.30 g/mol
Exact Mass386.12
IUPAC Name(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one
SMILESCc1nc(N[C@H](C)C(=O)N2C[C@H](OC(F)(F)F)[C@@H]2C)cc(C(F)(F)F)n1
InChIInChI=1S/C14H16F6N4O2/c1-6(12(25)24-5-9(7(24)2)26-14(18,19)20)21-11-4-10(13(15,16)17)22-8(3)23-11/h4,6-7,9H,5H2,1-3H3,(H,21,22,23)/t6-,7+,9+/m1/s1
InChIKeyBIOKIVIGHPCWOQ-FJXKBIBVSA-N
XLogP2.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one (CID 178127268) is (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one is Cc1nc(N[C@H](C)C(=O)N2C[C@H](OC(F)(F)F)[C@@H]2C)cc(C(F)(F)F)n1.
What is the InChIKey of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
The InChIKey is BIOKIVIGHPCWOQ-FJXKBIBVSA-N. The full InChI is InChI=1S/C14H16F6N4O2/c1-6(12(25)24-5-9(7(24)2)26-14(18,19)20)21-11-4-10(13(15,16)17)22-8(3)23-11/h4,6-7,9H,5H2,1-3H3,(H,21,22,23)/t6-,7+,9+/m1/s1.
What are the key properties of (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one?
(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one has a molecular weight of 386.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178127268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).