2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C25H29F2N9O — CID 11489077

IUPAC2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(n1nnnc1CCN1CCN(c2ccccc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H29F2N9O/c1-19(25(37,16-35-18-28-17-29-35)22-8-7-20(26)15-23(22)27)36-24(30-31-32-36)9-10-33-11-13-34(14-12-33)21-5-3-2-4-6-21/h2-8,15,17-19,37H,9-14,16H2,1H3
InChIKeyFSOPGOHWENLMMV-UHFFFAOYSA-N
MW509.57 g/mol
LogP2.06
Rot. Bonds9

About 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 11489077) has the molecular formula C25H29F2N9O and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID11489077
Molecular FormulaC25H29F2N9O
Molecular Weight509.57 g/mol
Exact Mass509.25
IUPAC Name2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(n1nnnc1CCN1CCN(c2ccccc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H29F2N9O/c1-19(25(37,16-35-18-28-17-29-35)22-8-7-20(26)15-23(22)27)36-24(30-31-32-36)9-10-33-11-13-34(14-12-33)21-5-3-2-4-6-21/h2-8,15,17-19,37H,9-14,16H2,1H3
InChIKeyFSOPGOHWENLMMV-UHFFFAOYSA-N
XLogP2.06
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 3007898
(2R,3S)-3-[5-[2-[4-(2,4-dichlorophenyl)piperazin-1-yl]ethyl]tetrazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 3007885
(2R,3R)-2-(2,4-difluorophenyl)-3-[methyl-(1-phenylpiperidin-4-yl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358493
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione
CID 10282649
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 10122185
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one
CID 10122200
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(3-morpholin-4-ylphenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148001

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 11489077) is 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(n1nnnc1CCN1CCN(c2ccccc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is FSOPGOHWENLMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N9O/c1-19(25(37,16-35-18-28-17-29-35)22-8-7-20(26)15-23(22)27)36-24(30-31-32-36)9-10-33-11-13-34(14-12-33)21-5-3-2-4-6-21/h2-8,15,17-19,37H,9-14,16H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 509.57 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 11489077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).