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

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 Name	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
Molecular Formula	C28H25ClF6N4O2
Molecular Weight	598.98 g/mol
Exact Mass	598.16
IUPAC Name	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
SMILES	Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCCN2CCN(C3COC3)CC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChI	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)
InChIKey	TVTKJVYYPAAPSV-UHFFFAOYSA-N
XLogP	5.90
TPSA	64.62 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.98
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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).