(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C24H30FN5O3 — CID 86730284

IUPAC(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCCCC3)c(F)c2)n1
InChIInChI=1S/C24H30FN5O3/c1-15(2)20-14-33-24(32)30(20)21-9-10-26-23(28-21)27-16(3)17-7-8-18(19(25)13-17)22(31)29-11-5-4-6-12-29/h7-10,13,15-16,20H,4-6,11-12,14H2,1-3H3,(H,26,27,28)/t16-,20+/m0/s1
InChIKeyOUKKZLYARCWMFG-OXJNMPFZSA-N
MW455.53 g/mol
LogP4.40
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730284) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730284
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCCCC3)c(F)c2)n1
InChIInChI=1S/C24H30FN5O3/c1-15(2)20-14-33-24(32)30(20)21-9-10-26-23(28-21)27-16(3)17-7-8-18(19(25)13-17)22(31)29-11-5-4-6-12-29/h7-10,13,15-16,20H,4-6,11-12,14H2,1-3H3,(H,26,27,28)/t16-,20+/m0/s1
InChIKeyOUKKZLYARCWMFG-OXJNMPFZSA-N
XLogP4.40
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730284) is (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCCCC3)c(F)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OUKKZLYARCWMFG-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-15(2)20-14-33-24(32)30(20)21-9-10-26-23(28-21)27-16(3)17-7-8-18(19(25)13-17)22(31)29-11-5-4-6-12-29/h7-10,13,15-16,20H,4-6,11-12,14H2,1-3H3,(H,26,27,28)/t16-,20+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 455.53 g/mol, XLogP of 4.40, 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-[3-fluoro-4-(piperidine-1-carbonyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).