[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

C26H25F5N4O3 — CID 141241335

IUPAC[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(-c3ccc(F)cc3F)n[nH]2)C1
InChIInChI=1S/C26H25F5N4O3/c27-19-3-6-21(22(28)12-19)24-13-23(32-33-24)18-11-17(16-1-4-20(5-2-16)38-26(29,30)31)14-35(15-18)25(36)34-7-9-37-10-8-34/h1-6,12-13,17-18H,7-11,14-15H2,(H,32,33)
InChIKeyKWDSSZIMCLBSED-UHFFFAOYSA-N
MW536.50 g/mol
LogP5.28
Rot. Bonds4

About [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone

[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241335) has the molecular formula C26H25F5N4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID141241335
Molecular FormulaC26H25F5N4O3
Molecular Weight536.50 g/mol
Exact Mass536.18
IUPAC Name[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(-c3ccc(F)cc3F)n[nH]2)C1
InChIInChI=1S/C26H25F5N4O3/c27-19-3-6-21(22(28)12-19)24-13-23(32-33-24)18-11-17(16-1-4-20(5-2-16)38-26(29,30)31)14-35(15-18)25(36)34-7-9-37-10-8-34/h1-6,12-13,17-18H,7-11,14-15H2,(H,32,33)
InChIKeyKWDSSZIMCLBSED-UHFFFAOYSA-N
XLogP5.28
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241335) is [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(-c3ccc(F)cc3F)n[nH]2)C1.
What is the InChIKey of [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is KWDSSZIMCLBSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N4O3/c27-19-3-6-21(22(28)12-19)24-13-23(32-33-24)18-11-17(16-1-4-20(5-2-16)38-26(29,30)31)14-35(15-18)25(36)34-7-9-37-10-8-34/h1-6,12-13,17-18H,7-11,14-15H2,(H,32,33).
What are the key properties of [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 536.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).