5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine

C15H14ClF5N4O — CID 162514041

IUPAC5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine
SMILESCC[C@@H](COc1ccc(C(F)(F)F)cn1)Nc1ncnc(C(F)F)c1Cl
InChIInChI=1S/C15H14ClF5N4O/c1-2-9(25-14-11(16)12(13(17)18)23-7-24-14)6-26-10-4-3-8(5-22-10)15(19,20)21/h3-5,7,9,13H,2,6H2,1H3,(H,23,24,25)/t9-/m0/s1
InChIKeyAFRPOYIGEMQYEV-VIFPVBQESA-N
MW396.75 g/mol
LogP4.75
Rot. Bonds7

About 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine

5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine (PubChem CID 162514041) has the molecular formula C15H14ClF5N4O and a molecular weight of 396.75 g/mol. Its IUPAC name is 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine
PubChem CID162514041
Molecular FormulaC15H14ClF5N4O
Molecular Weight396.75 g/mol
Exact Mass396.08
IUPAC Name5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine
SMILESCC[C@@H](COc1ccc(C(F)(F)F)cn1)Nc1ncnc(C(F)F)c1Cl
InChIInChI=1S/C15H14ClF5N4O/c1-2-9(25-14-11(16)12(13(17)18)23-7-24-14)6-26-10-4-3-8(5-22-10)15(19,20)21/h3-5,7,9,13H,2,6H2,1H3,(H,23,24,25)/t9-/m0/s1
InChIKeyAFRPOYIGEMQYEV-VIFPVBQESA-N
XLogP4.75
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine (CID 162514041) is 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine is CC[C@@H](COc1ccc(C(F)(F)F)cn1)Nc1ncnc(C(F)F)c1Cl.
What is the InChIKey of 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine?
The InChIKey is AFRPOYIGEMQYEV-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClF5N4O/c1-2-9(25-14-11(16)12(13(17)18)23-7-24-14)6-26-10-4-3-8(5-22-10)15(19,20)21/h3-5,7,9,13H,2,6H2,1H3,(H,23,24,25)/t9-/m0/s1.
What are the key properties of 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine?
5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine has a molecular weight of 396.75 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(difluoromethyl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 162514041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).