6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine

C19H25F2N5O3 — CID 166099108

IUPAC6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
SMILESCOCOc1cc(OC(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)nc1C
InChIInChI=1S/C19H25F2N5O3/c1-12-17(24-25-19(22-12)23-13-5-4-8-26(2)10-13)15-7-6-14(29-18(20)21)9-16(15)28-11-27-3/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3,(H,22,23,25)/t13-/m1/s1
InChIKeyWAVIWVSKNIUSBT-CYBMUJFWSA-N
MW409.44 g/mol
LogP2.94
Rot. Bonds8

About 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine

6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine (PubChem CID 166099108) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
PubChem CID166099108
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC Name6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
SMILESCOCOc1cc(OC(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)nc1C
InChIInChI=1S/C19H25F2N5O3/c1-12-17(24-25-19(22-12)23-13-5-4-8-26(2)10-13)15-7-6-14(29-18(20)21)9-16(15)28-11-27-3/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3,(H,22,23,25)/t13-/m1/s1
InChIKeyWAVIWVSKNIUSBT-CYBMUJFWSA-N
XLogP2.94
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine?
The IUPAC name of 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine (CID 166099108) is 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine is COCOc1cc(OC(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)nc1C.
What is the InChIKey of 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine?
The InChIKey is WAVIWVSKNIUSBT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-12-17(24-25-19(22-12)23-13-5-4-8-26(2)10-13)15-7-6-14(29-18(20)21)9-16(15)28-11-27-3/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3,(H,22,23,25)/t13-/m1/s1.
What are the key properties of 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine?
6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine has a molecular weight of 409.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 166099108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).