(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one

C24H29ClFN3O2 — CID 59485929

IUPAC(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one
SMILESCCN(CC)C1CCN(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(F)c2)C1
InChIInChI=1S/C24H29ClFN3O2/c1-3-28(4-2)21-12-13-27(15-21)16-22-23(17-6-5-7-19(26)14-17)29(24(30)31-22)20-10-8-18(25)9-11-20/h5-11,14,21-23H,3-4,12-13,15-16H2,1-2H3/t21?,22-,23-/m0/s1
InChIKeyQLSYWFIPLACQGI-KXNJDZORSA-N
MW445.97 g/mol
LogP4.96
Rot. Bonds7

About (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one

(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one (PubChem CID 59485929) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one
PubChem CID59485929
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC Name(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one
SMILESCCN(CC)C1CCN(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(F)c2)C1
InChIInChI=1S/C24H29ClFN3O2/c1-3-28(4-2)21-12-13-27(15-21)16-22-23(17-6-5-7-19(26)14-17)29(24(30)31-22)20-10-8-18(25)9-11-20/h5-11,14,21-23H,3-4,12-13,15-16H2,1-2H3/t21?,22-,23-/m0/s1
InChIKeyQLSYWFIPLACQGI-KXNJDZORSA-N
XLogP4.96
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carboxylate
CID 59485751
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 59485763
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 59486050
[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59485605
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59486017
(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24947444
(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24948569
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one;(4S,5S)-3-(4-chlorophenyl)-5-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 158366811
(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5-dihydrotriazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 70852496
tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
CID 59485677
(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one
CID 158815890
3-(4-chlorophenyl)-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 2888645

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one (CID 59485929) is (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one is CCN(CC)C1CCN(C[C@@H]2OC(=O)N(c3ccc(Cl)cc3)[C@H]2c2cccc(F)c2)C1.
What is the InChIKey of (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one?
The InChIKey is QLSYWFIPLACQGI-KXNJDZORSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c1-3-28(4-2)21-12-13-27(15-21)16-22-23(17-6-5-7-19(26)14-17)29(24(30)31-22)20-10-8-18(25)9-11-20/h5-11,14,21-23H,3-4,12-13,15-16H2,1-2H3/t21?,22-,23-/m0/s1.
What are the key properties of (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one?
(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one has a molecular weight of 445.97 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59485929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).