N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide

C29H30F2N2O2 — CID 130474218

IUPACN-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C1=N[C@@H](Cc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)CO1
InChIInChI=1S/C29H30F2N2O2/c1-4-18(2)28(32-19(3)34)29-33-24(17-35-29)16-27-25(20-8-12-22(30)13-9-20)6-5-7-26(27)21-10-14-23(31)15-11-21/h5-15,18,24,28H,4,16-17H2,1-3H3,(H,32,34)/t18-,24-,28-/m0/s1
InChIKeyIUPQTLIKELANDX-NKLHJNDUSA-N
MW476.57 g/mol
LogP6.19
Rot. Bonds8

About N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide

N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide (PubChem CID 130474218) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide
PubChem CID130474218
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC NameN-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C1=N[C@@H](Cc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)CO1
InChIInChI=1S/C29H30F2N2O2/c1-4-18(2)28(32-19(3)34)29-33-24(17-35-29)16-27-25(20-8-12-22(30)13-9-20)6-5-7-26(27)21-10-14-23(31)15-11-21/h5-15,18,24,28H,4,16-17H2,1-3H3,(H,32,34)/t18-,24-,28-/m0/s1
InChIKeyIUPQTLIKELANDX-NKLHJNDUSA-N
XLogP6.19
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide?
The IUPAC name of N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide (CID 130474218) is N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide.
What is the SMILES notation for N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide?
The canonical SMILES for N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide is CC[C@H](C)[C@H](NC(C)=O)C1=N[C@@H](Cc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)CO1.
What is the InChIKey of N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide?
The InChIKey is IUPQTLIKELANDX-NKLHJNDUSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-4-18(2)28(32-19(3)34)29-33-24(17-35-29)16-27-25(20-8-12-22(30)13-9-20)6-5-7-26(27)21-10-14-23(31)15-11-21/h5-15,18,24,28H,4,16-17H2,1-3H3,(H,32,34)/t18-,24-,28-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide?
N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide has a molecular weight of 476.57 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]acetamide is sourced from PubChem (CID 130474218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).