2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C28H25ClF6N4O2 — CID 171779145

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCN(C3COC3)CC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H25ClF6N4O2/c29-22-7-5-18(13-21(22)27(30,31)32)25-17(3-1-2-8-38-9-11-39(12-10-38)19-15-41-16-19)4-6-20(26(25)40)23-14-24(37-36-23)28(33,34)35/h4-7,13-14,19,40H,2,8-12,15-16H2,(H,36,37)
InChIKeyTVTKJVYYPAAPSV-UHFFFAOYSA-N
MW598.98 g/mol
LogP5.90
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779145) has the molecular formula C28H25ClF6N4O2 and a molecular weight of 598.98 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779145
Molecular FormulaC28H25ClF6N4O2
Molecular Weight598.98 g/mol
Exact Mass598.16
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCN(C3COC3)CC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H25ClF6N4O2/c29-22-7-5-18(13-21(22)27(30,31)32)25-17(3-1-2-8-38-9-11-39(12-10-38)19-15-41-16-19)4-6-20(26(25)40)23-14-24(37-36-23)28(33,34)35/h4-7,13-14,19,40H,2,8-12,15-16H2,(H,36,37)
InChIKeyTVTKJVYYPAAPSV-UHFFFAOYSA-N
XLogP5.90
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.98
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779145) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCN(C3COC3)CC2)c1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is TVTKJVYYPAAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF6N4O2/c29-22-7-5-18(13-21(22)27(30,31)32)25-17(3-1-2-8-38-9-11-39(12-10-38)19-15-41-16-19)4-6-20(26(25)40)23-14-24(37-36-23)28(33,34)35/h4-7,13-14,19,40H,2,8-12,15-16H2,(H,36,37).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 598.98 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).