5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

C28H30F5N5O2 — CID 139409748

IUPAC5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C28H30F5N5O2/c1-16(2)38-10-11-39-26-23(38)12-18(13-24(26)40-28(31,32)33)25-22(30)15-34-27(36-25)35-19-4-5-20(21(29)14-19)17-6-8-37(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,34,35,36)
InChIKeyVEKXCRQGKRIJTC-UHFFFAOYSA-N
MW563.57 g/mol
LogP6.48
Rot. Bonds6

About 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 139409748) has the molecular formula C28H30F5N5O2 and a molecular weight of 563.57 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
PubChem CID139409748
Molecular FormulaC28H30F5N5O2
Molecular Weight563.57 g/mol
Exact Mass563.23
IUPAC Name5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C28H30F5N5O2/c1-16(2)38-10-11-39-26-23(38)12-18(13-24(26)40-28(31,32)33)25-22(30)15-34-27(36-25)35-19-4-5-20(21(29)14-19)17-6-8-37(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,34,35,36)
InChIKeyVEKXCRQGKRIJTC-UHFFFAOYSA-N
XLogP6.48
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 139409748) is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is CC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The InChIKey is VEKXCRQGKRIJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N5O2/c1-16(2)38-10-11-39-26-23(38)12-18(13-24(26)40-28(31,32)33)25-22(30)15-34-27(36-25)35-19-4-5-20(21(29)14-19)17-6-8-37(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,34,35,36).
What are the key properties of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine has a molecular weight of 563.57 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 139409748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).