(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one

C19H17ClF2N6O2 — CID 90452084

IUPAC(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C19H17ClF2N6O2/c1-11(16-8-27(10-24-16)13-4-2-12(20)3-5-13)25-18-23-7-15(22)17(26-18)28-14(6-21)9-30-19(28)29/h2-5,7-8,10-11,14H,6,9H2,1H3,(H,23,25,26)/t11-,14-/m0/s1
InChIKeyRRSNVVPVDMADPO-FZMZJTMJSA-N
MW434.83 g/mol
LogP3.92
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 90452084) has the molecular formula C19H17ClF2N6O2 and a molecular weight of 434.83 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
PubChem CID90452084
Molecular FormulaC19H17ClF2N6O2
Molecular Weight434.83 g/mol
Exact Mass434.11
IUPAC Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C19H17ClF2N6O2/c1-11(16-8-27(10-24-16)13-4-2-12(20)3-5-13)25-18-23-7-15(22)17(26-18)28-14(6-21)9-30-19(28)29/h2-5,7-8,10-11,14H,6,9H2,1H3,(H,23,25,26)/t11-,14-/m0/s1
InChIKeyRRSNVVPVDMADPO-FZMZJTMJSA-N
XLogP3.92
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one (CID 90452084) is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is RRSNVVPVDMADPO-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H17ClF2N6O2/c1-11(16-8-27(10-24-16)13-4-2-12(20)3-5-13)25-18-23-7-15(22)17(26-18)28-14(6-21)9-30-19(28)29/h2-5,7-8,10-11,14H,6,9H2,1H3,(H,23,25,26)/t11-,14-/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 434.83 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-(fluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 90452084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).