3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol

C20H21F2N5O2 — CID 138684088

IUPAC3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol
SMILESCc1cc(C2CNCCC2O)ccc1N(O)c1ncn(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C20H21F2N5O2/c1-12-6-13(17-10-23-5-4-19(17)28)2-3-18(12)27(29)20-24-11-26(25-20)16-8-14(21)7-15(22)9-16/h2-3,6-9,11,17,19,23,28-29H,4-5,10H2,1H3
InChIKeyORJROLVFSWMTQC-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.82
Rot. Bonds4

About 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol

3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol (PubChem CID 138684088) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol.

Molecular Properties

Compound Name3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol
PubChem CID138684088
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol
SMILESCc1cc(C2CNCCC2O)ccc1N(O)c1ncn(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C20H21F2N5O2/c1-12-6-13(17-10-23-5-4-19(17)28)2-3-18(12)27(29)20-24-11-26(25-20)16-8-14(21)7-15(22)9-16/h2-3,6-9,11,17,19,23,28-29H,4-5,10H2,1H3
InChIKeyORJROLVFSWMTQC-UHFFFAOYSA-N
XLogP2.82
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol?
The IUPAC name of 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol (CID 138684088) is 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol.
What is the SMILES notation for 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol?
The canonical SMILES for 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol is Cc1cc(C2CNCCC2O)ccc1N(O)c1ncn(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol?
The InChIKey is ORJROLVFSWMTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-12-6-13(17-10-23-5-4-19(17)28)2-3-18(12)27(29)20-24-11-26(25-20)16-8-14(21)7-15(22)9-16/h2-3,6-9,11,17,19,23,28-29H,4-5,10H2,1H3.
What are the key properties of 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol?
3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol has a molecular weight of 401.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol is sourced from PubChem (CID 138684088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).