(2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide

C25H29FN4O2 — CID 67678555

IUPAC(2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C25H29FN4O2/c1-3-18(2)24(31)28-20-9-10-22(21(26)17-20)29-12-14-30(15-13-29)23(25-27-11-16-32-25)19-7-5-4-6-8-19/h4-11,16-18,23H,3,12-15H2,1-2H3,(H,28,31)/t18-,23?/m1/s1
InChIKeyLKNINZSDSYZYAP-FKSKYRLFSA-N
MW436.53 g/mol
LogP4.71
Rot. Bonds7

About (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide

(2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide (PubChem CID 67678555) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide
PubChem CID67678555
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C25H29FN4O2/c1-3-18(2)24(31)28-20-9-10-22(21(26)17-20)29-12-14-30(15-13-29)23(25-27-11-16-32-25)19-7-5-4-6-8-19/h4-11,16-18,23H,3,12-15H2,1-2H3,(H,28,31)/t18-,23?/m1/s1
InChIKeyLKNINZSDSYZYAP-FKSKYRLFSA-N
XLogP4.71
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 9041586
CID 9041586
CID 9223873
CID 9223873
CID 17524963
CID 17524963
CID 17528870
CID 17528870
CID 24232006
CID 24232006
CID 136563193
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CID 44128296
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CID 44129518
CID 44129518

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide (CID 67678555) is (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide is CC[C@@H](C)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ncco3)CC2)c(F)c1.
What is the InChIKey of (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide?
The InChIKey is LKNINZSDSYZYAP-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-3-18(2)24(31)28-20-9-10-22(21(26)17-20)29-12-14-30(15-13-29)23(25-27-11-16-32-25)19-7-5-4-6-8-19/h4-11,16-18,23H,3,12-15H2,1-2H3,(H,28,31)/t18-,23?/m1/s1.
What are the key properties of (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide?
(2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide has a molecular weight of 436.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 67678555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).