2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C28H28F3N5O — CID 156821603

IUPAC2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCCN(c2ccc(-c3ccc(F)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C28H28F3N5O/c29-23-6-2-21(3-7-23)22-4-9-25(10-5-22)35-13-1-12-34(14-15-35)17-28(37,18-36-20-32-19-33-36)26-11-8-24(30)16-27(26)31/h2-11,16,19-20,37H,1,12-15,17-18H2
InChIKeyRIWWPTDOHDYQLB-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.46
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 156821603) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID156821603
Molecular FormulaC28H28F3N5O
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCCN(c2ccc(-c3ccc(F)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C28H28F3N5O/c29-23-6-2-21(3-7-23)22-4-9-25(10-5-22)35-13-1-12-34(14-15-35)17-28(37,18-36-20-32-19-33-36)26-11-8-24(30)16-27(26)31/h2-11,16,19-20,37H,1,12-15,17-18H2
InChIKeyRIWWPTDOHDYQLB-UHFFFAOYSA-N
XLogP4.46
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 16728397
N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]dodecanamide
CID 53329087
(2S)-2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196912
2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196921
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-[4-[2-fluoro-4-[(4-fluorophenyl)methylideneamino]phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 16728406
2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 101415903
2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 56930763
2-(2,4-difluorophenyl)-1-[4-(4-phenoxybutyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623939
4-[4-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]phenyl]-2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-one
CID 10304372
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
4-(4-chlorophenyl)-2-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-1,2,4-triazol-3-one
CID 56930902

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 156821603) is 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCCN(c2ccc(-c3ccc(F)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is RIWWPTDOHDYQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c29-23-6-2-21(3-7-23)22-4-9-25(10-5-22)35-13-1-12-34(14-15-35)17-28(37,18-36-20-32-19-33-36)26-11-8-24(30)16-27(26)31/h2-11,16,19-20,37H,1,12-15,17-18H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 507.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[4-(4-fluorophenyl)phenyl]-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 156821603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).