2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine

C25H26F6N4O — CID 71495497

IUPAC2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCCCn1nc(-c2cc(F)c(F)c(F)c2)cc1O[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1C
InChIInChI=1S/C25H26F6N4O/c1-3-4-8-35-23(12-20(33-35)16-10-18(26)24(28)19(27)11-16)36-21-7-9-34(14-15(21)2)22-6-5-17(13-32-22)25(29,30)31/h5-6,10-13,15,21H,3-4,7-9,14H2,1-2H3/t15-,21-/m0/s1
InChIKeyRURURZDFUKLUTL-BTYIYWSLSA-N
MW512.50 g/mol
LogP6.48
Rot. Bonds7

About 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 71495497) has the molecular formula C25H26F6N4O and a molecular weight of 512.50 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID71495497
Molecular FormulaC25H26F6N4O
Molecular Weight512.50 g/mol
Exact Mass512.20
IUPAC Name2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCCCn1nc(-c2cc(F)c(F)c(F)c2)cc1O[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1C
InChIInChI=1S/C25H26F6N4O/c1-3-4-8-35-23(12-20(33-35)16-10-18(26)24(28)19(27)11-16)36-21-7-9-34(14-15(21)2)22-6-5-17(13-32-22)25(29,30)31/h5-6,10-13,15,21H,3-4,7-9,14H2,1-2H3/t15-,21-/m0/s1
InChIKeyRURURZDFUKLUTL-BTYIYWSLSA-N
XLogP6.48
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 71495497) is 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine is CCCCn1nc(-c2cc(F)c(F)c(F)c2)cc1O[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C[C@@H]1C.
What is the InChIKey of 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is RURURZDFUKLUTL-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H26F6N4O/c1-3-4-8-35-23(12-20(33-35)16-10-18(26)24(28)19(27)11-16)36-21-7-9-34(14-15(21)2)22-6-5-17(13-32-22)25(29,30)31/h5-6,10-13,15,21H,3-4,7-9,14H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 512.50 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[1-butyl-3-(3,4,5-trifluorophenyl)pyrazol-5-yl]oxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 71495497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).