N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide

C30H32FN5O5 — CID 91332499

IUPACN-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)COCc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C30H32FN5O5/c1-21(37)33(2)29-18-36(30(39)41-29)24-9-10-25(26(31)16-24)23-8-11-27(32-17-23)34-12-14-35(15-13-34)28(38)20-40-19-22-6-4-3-5-7-22/h3-11,16-17,29H,12-15,18-20H2,1-2H3/t29-/m0/s1
InChIKeyBOJUTJYSQXNSRU-LJAQVGFWSA-N
MW561.61 g/mol
LogP3.51
Rot. Bonds8

About N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide

N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide (PubChem CID 91332499) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
PubChem CID91332499
Molecular FormulaC30H32FN5O5
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC NameN-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)COCc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1
InChIInChI=1S/C30H32FN5O5/c1-21(37)33(2)29-18-36(30(39)41-29)24-9-10-25(26(31)16-24)23-8-11-27(32-17-23)34-12-14-35(15-13-34)28(38)20-40-19-22-6-4-3-5-7-22/h3-11,16-17,29H,12-15,18-20H2,1-2H3/t29-/m0/s1
InChIKeyBOJUTJYSQXNSRU-LJAQVGFWSA-N
XLogP3.51
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(4-Imidazol-1-ylphenyl)methyl]piperidin-4-yl]-6,6-diphenylmorpholin-3-one;bis(2,2,2-trifluoroacetic acid)
CID 91800775
2-Benzyloxy-1-(4-pyridin-2-yl-piperazin-1-yl)-ethanone
CID 24762953
(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid
CID 11721646
2-(Benzyloxy)-1-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)ethanone
CID 53322527
2-(4-(2-(Benzyloxy)acetyl)piperazin-1-yl)nicotinonitrile
CID 24763113
3-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1,3-oxazolidin-2-one
CID 57877764
N-[(3R)-1-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]pyrrolidin-3-yl]-N-methylacetamide
CID 57877872
6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one
CID 57877931
US10730850, Example 1.062
CID 146028330
5-((4-fluorobenzyl)oxy)-2-(4-(pyridin-2-yl)piperazine-1-carbonyl)-4H-pyran-4-one
CID 42227290
2-Phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 46081678
5-Phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-oxazolidine-2,4-dione
CID 76315222

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide?
The IUPAC name of N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide (CID 91332499) is N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide.
What is the SMILES notation for N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide?
The canonical SMILES for N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide is CC(=O)N(C)[C@@H]1CN(c2ccc(-c3ccc(N4CCN(C(=O)COCc5ccccc5)CC4)nc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide?
The InChIKey is BOJUTJYSQXNSRU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-21(37)33(2)29-18-36(30(39)41-29)24-9-10-25(26(31)16-24)23-8-11-27(32-17-23)34-12-14-35(15-13-34)28(38)20-40-19-22-6-4-3-5-7-22/h3-11,16-17,29H,12-15,18-20H2,1-2H3/t29-/m0/s1.
What are the key properties of N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide?
N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide has a molecular weight of 561.61 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-3-[3-fluoro-4-[6-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide is sourced from PubChem (CID 91332499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).