[(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium

C23H23F2N2O2+ — CID 8720414

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
SMILESC[C@H]([NH2+][C@H](c1ccccc1)c1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C23H22F2N2O2/c1-16(22(28)27-19-10-6-3-7-11-19)26-21(17-8-4-2-5-9-17)18-12-14-20(15-13-18)29-23(24)25/h2-16,21,23,26H,1H3,(H,27,28)/p+1/t16-,21+/m0/s1
InChIKeyRVYFSAFOUWDKJJ-HRAATJIYSA-O
MW397.45 g/mol
LogP3.97
Rot. Bonds8

About [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium

[(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium (PubChem CID 8720414) has the molecular formula C23H23F2N2O2+ and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
PubChem CID8720414
Molecular FormulaC23H23F2N2O2+
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
SMILESC[C@H]([NH2+][C@H](c1ccccc1)c1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C23H22F2N2O2/c1-16(22(28)27-19-10-6-3-7-11-19)26-21(17-8-4-2-5-9-17)18-12-14-20(15-13-18)29-23(24)25/h2-16,21,23,26H,1H3,(H,27,28)/p+1/t16-,21+/m0/s1
InChIKeyRVYFSAFOUWDKJJ-HRAATJIYSA-O
XLogP3.97
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8720416
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830727
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830749
[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8774591
(2S,3S)-N-[4-(difluoromethoxy)phenyl]-3-methyl-2-phenylpentanamide
CID 8502612
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]azanium
CID 8830957
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248610
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248614
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392111
[(S)-(4-methylphenyl)-phenylmethyl]-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]azanium
CID 9391984
[(S)-furan-2-yl(phenyl)methyl]-[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]azanium
CID 8755387
(2S)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-phenylpropanamide
CID 7995629

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium (CID 8720414) is [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium is C[C@H]([NH2+][C@H](c1ccccc1)c1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The InChIKey is RVYFSAFOUWDKJJ-HRAATJIYSA-O. The full InChI is InChI=1S/C23H22F2N2O2/c1-16(22(28)27-19-10-6-3-7-11-19)26-21(17-8-4-2-5-9-17)18-12-14-20(15-13-18)29-23(24)25/h2-16,21,23,26H,1H3,(H,27,28)/p+1/t16-,21+/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
[(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium has a molecular weight of 397.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl]-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium is sourced from PubChem (CID 8720414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).