N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine

C13H17F5N4O — CID 130298675

IUPACN-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1nc(NC[C@H]2NCC(F)(F)C[C@H]2C)ncc1C(F)(F)F
InChIInChI=1S/C13H17F5N4O/c1-7-3-12(14,15)6-21-9(7)5-20-11-19-4-8(13(16,17)18)10(22-11)23-2/h4,7,9,21H,3,5-6H2,1-2H3,(H,19,20,22)/t7-,9-/m1/s1
InChIKeyMQDUFACPBJSAOK-VXNVDRBHSA-N
MW340.30 g/mol
LogP2.55
Rot. Bonds4

About N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine

N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 130298675) has the molecular formula C13H17F5N4O and a molecular weight of 340.30 g/mol. Its IUPAC name is N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID130298675
Molecular FormulaC13H17F5N4O
Molecular Weight340.30 g/mol
Exact Mass340.13
IUPAC NameN-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1nc(NC[C@H]2NCC(F)(F)C[C@H]2C)ncc1C(F)(F)F
InChIInChI=1S/C13H17F5N4O/c1-7-3-12(14,15)6-21-9(7)5-20-11-19-4-8(13(16,17)18)10(22-11)23-2/h4,7,9,21H,3,5-6H2,1-2H3,(H,19,20,22)/t7-,9-/m1/s1
InChIKeyMQDUFACPBJSAOK-VXNVDRBHSA-N
XLogP2.55
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine (CID 130298675) is N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine is COc1nc(NC[C@H]2NCC(F)(F)C[C@H]2C)ncc1C(F)(F)F.
What is the InChIKey of N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MQDUFACPBJSAOK-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H17F5N4O/c1-7-3-12(14,15)6-21-9(7)5-20-11-19-4-8(13(16,17)18)10(22-11)23-2/h4,7,9,21H,3,5-6H2,1-2H3,(H,19,20,22)/t7-,9-/m1/s1.
What are the key properties of N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine?
N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 340.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-5,5-difluoro-3-methylpiperidin-2-yl]methyl]-4-methoxy-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 130298675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).