(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C18H18F4N4O4 — CID 90454335

IUPAC(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)F)cc1F
InChIInChI=1S/C18H18F4N4O4/c1-8(11-4-3-10(5-12(11)19)30-16(21)22)24-17-23-6-13(20)15(25-17)26-14(9(2)27)7-29-18(26)28/h3-6,8-9,14,16,27H,7H2,1-2H3,(H,23,24,25)/t8-,9+,14+/m0/s1
InChIKeyYDCZLLOGUUVLIS-ATEUNZGCSA-N
MW430.36 g/mol
LogP3.24
Rot. Bonds7

About (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90454335) has the molecular formula C18H18F4N4O4 and a molecular weight of 430.36 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90454335
Molecular FormulaC18H18F4N4O4
Molecular Weight430.36 g/mol
Exact Mass430.13
IUPAC Name(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)F)cc1F
InChIInChI=1S/C18H18F4N4O4/c1-8(11-4-3-10(5-12(11)19)30-16(21)22)24-17-23-6-13(20)15(25-17)26-14(9(2)27)7-29-18(26)28/h3-6,8-9,14,16,27H,7H2,1-2H3,(H,23,24,25)/t8-,9+,14+/m0/s1
InChIKeyYDCZLLOGUUVLIS-ATEUNZGCSA-N
XLogP3.24
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90454335) is (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)F)cc1F.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is YDCZLLOGUUVLIS-ATEUNZGCSA-N. The full InChI is InChI=1S/C18H18F4N4O4/c1-8(11-4-3-10(5-12(11)19)30-16(21)22)24-17-23-6-13(20)15(25-17)26-14(9(2)27)7-29-18(26)28/h3-6,8-9,14,16,27H,7H2,1-2H3,(H,23,24,25)/t8-,9+,14+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 430.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90454335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).