1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one

C22H21F2N9O2 — CID 10939776

IUPAC1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one
SMILESC[C@H](N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N9O2/c1-15(22(35,11-30-13-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-14-26-28-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3/t15-,22+/m0/s1
InChIKeyJTNIHNJCRCYZSU-OYHNWAKOSA-N
MW481.47 g/mol
LogP1.75
Rot. Bonds7

About 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one

1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one (PubChem CID 10939776) has the molecular formula C22H21F2N9O2 and a molecular weight of 481.47 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one
PubChem CID10939776
Molecular FormulaC22H21F2N9O2
Molecular Weight481.47 g/mol
Exact Mass481.18
IUPAC Name1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one
SMILESC[C@H](N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N9O2/c1-15(22(35,11-30-13-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-14-26-28-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3/t15-,22+/m0/s1
InChIKeyJTNIHNJCRCYZSU-OYHNWAKOSA-N
XLogP1.75
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one with MolForge

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Related Compounds

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one
CID 3002972
(4R)-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-hydroxy-1-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one
CID 177480663
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(trifluoromethoxy)phenyl]imidazolidin-2-one
CID 3003626
1-(2,4-difluorophenyl)-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]imidazolidin-2-one
CID 54139306
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazolidin-2-one
CID 3003628
(E)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
CID 163506169
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
[4-[[2-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] 2-(methylamino)acetate
CID 139825846
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-one
CID 10836380
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one
CID 67867683
1-[(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazolidin-2-one
CID 54325617

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one (CID 10939776) is 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one is C[C@H](N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one?
The InChIKey is JTNIHNJCRCYZSU-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H21F2N9O2/c1-15(22(35,11-30-13-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-14-26-28-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3/t15-,22+/m0/s1.
What are the key properties of 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one?
1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one has a molecular weight of 481.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 10939776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).