2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C24H29F2N5O2 — CID 42623938

IUPAC2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H29F2N5O2/c25-20-7-8-22(23(26)15-20)24(32,17-31-19-27-18-28-31)16-30-12-10-29(11-13-30)9-4-14-33-21-5-2-1-3-6-21/h1-3,5-8,15,18-19,32H,4,9-14,16-17H2
InChIKeyMLSSUXIIUSPNIK-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.53
Rot. Bonds10

About 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 42623938) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID42623938
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H29F2N5O2/c25-20-7-8-22(23(26)15-20)24(32,17-31-19-27-18-28-31)16-30-12-10-29(11-13-30)9-4-14-33-21-5-2-1-3-6-21/h1-3,5-8,15,18-19,32H,4,9-14,16-17H2
InChIKeyMLSSUXIIUSPNIK-UHFFFAOYSA-N
XLogP2.53
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 42623938) is 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is MLSSUXIIUSPNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c25-20-7-8-22(23(26)15-20)24(32,17-31-19-27-18-28-31)16-30-12-10-29(11-13-30)9-4-14-33-21-5-2-1-3-6-21/h1-3,5-8,15,18-19,32H,4,9-14,16-17H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 457.53 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-(3-phenoxypropyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 42623938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).