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

C27H28F2N6O2 — CID 12003996

IUPAC2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H28F2N6O2/c28-22-1-6-25(26(29)15-22)27(36,18-35-20-31-19-32-35)17-33-11-13-34(14-12-33)23-2-4-24(5-3-23)37-16-21-7-9-30-10-8-21/h1-10,15,19-20,36H,11-14,16-18H2
InChIKeyNBUMGJFDTCCITP-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.24
Rot. Bonds9

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

2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 12003996) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID12003996
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H28F2N6O2/c28-22-1-6-25(26(29)15-22)27(36,18-35-20-31-19-32-35)17-33-11-13-34(14-12-33)23-2-4-24(5-3-23)37-16-21-7-9-30-10-8-21/h1-10,15,19-20,36H,11-14,16-18H2
InChIKeyNBUMGJFDTCCITP-UHFFFAOYSA-N
XLogP3.24
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Oteseconazole
CID 77050711
5-(3-(4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 46225048
Quilseconazole
CID 91886002
5-(3-(4-(4-fluoro-2-methylphenoxy)piperidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 11538526
5-(3-(4-(3-fluoro-2-methylphenoxy)piperidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 11618185
4-[4-[[1-[(4-Methoxyphenyl)methyl]-5-tetrazolyl]-(3-pyridinyl)methyl]-1-piperazinyl]phenol
CID 646493
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16187255
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-2-ol
CID 168283190
(R/S)-Oteseconazole
CID 53497490
1-[4-[3-(4-Aminophenoxy)propyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 42623859
3-(4-Fluoro-phenyl)-2-(2-phenoxy-pyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 44394880
2-(2,4-Difluorophenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 44409782

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 12003996) is 2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]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-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is NBUMGJFDTCCITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c28-22-1-6-25(26(29)15-22)27(36,18-35-20-31-19-32-35)17-33-11-13-34(14-12-33)23-2-4-24(5-3-23)37-16-21-7-9-30-10-8-21/h1-10,15,19-20,36H,11-14,16-18H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 506.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 12003996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).