(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde

C20H22F4N4O2 — CID 174830985

IUPAC(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde
SMILESCC(C)[C@H]1COC(C=O)N1c1ccnc(N[C@@H](C)c2ccc(C(F)(F)F)cc2F)n1
InChIInChI=1S/C20H22F4N4O2/c1-11(2)16-10-30-18(9-29)28(16)17-6-7-25-19(27-17)26-12(3)14-5-4-13(8-15(14)21)20(22,23)24/h4-9,11-12,16,18H,10H2,1-3H3,(H,25,26,27)/t12-,16+,18?/m0/s1
InChIKeyFGKQGJRONNQQGF-NMZJCNHASA-N
MW426.41 g/mol
LogP4.19
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde

(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174830985) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde
PubChem CID174830985
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC Name(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde
SMILESCC(C)[C@H]1COC(C=O)N1c1ccnc(N[C@@H](C)c2ccc(C(F)(F)F)cc2F)n1
InChIInChI=1S/C20H22F4N4O2/c1-11(2)16-10-30-18(9-29)28(16)17-6-7-25-19(27-17)26-12(3)14-5-4-13(8-15(14)21)20(22,23)24/h4-9,11-12,16,18H,10H2,1-3H3,(H,25,26,27)/t12-,16+,18?/m0/s1
InChIKeyFGKQGJRONNQQGF-NMZJCNHASA-N
XLogP4.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde (CID 174830985) is (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde is CC(C)[C@H]1COC(C=O)N1c1ccnc(N[C@@H](C)c2ccc(C(F)(F)F)cc2F)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is FGKQGJRONNQQGF-NMZJCNHASA-N. The full InChI is InChI=1S/C20H22F4N4O2/c1-11(2)16-10-30-18(9-29)28(16)17-6-7-25-19(27-17)26-12(3)14-5-4-13(8-15(14)21)20(22,23)24/h4-9,11-12,16,18H,10H2,1-3H3,(H,25,26,27)/t12-,16+,18?/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde?
(4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 426.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174830985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).