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

C26H26ClF3N4O3 — CID 141241366

IUPAC[3-[3-(2-chlorophenyl)-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(-c3ccccc3Cl)n[nH]2)C1
InChIInChI=1S/C26H26ClF3N4O3/c27-22-4-2-1-3-21(22)24-14-23(31-32-24)19-13-18(17-5-7-20(8-6-17)37-26(28,29)30)15-34(16-19)25(35)33-9-11-36-12-10-33/h1-8,14,18-19H,9-13,15-16H2,(H,31,32)
InChIKeyVQZZCXQLZJBKCC-UHFFFAOYSA-N
MW534.97 g/mol
LogP5.65
Rot. Bonds4

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

[3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241366) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is [3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID141241366
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Name[3-[3-(2-chlorophenyl)-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(-c3ccccc3Cl)n[nH]2)C1
InChIInChI=1S/C26H26ClF3N4O3/c27-22-4-2-1-3-21(22)24-14-23(31-32-24)19-13-18(17-5-7-20(8-6-17)37-26(28,29)30)15-34(16-19)25(35)33-9-11-36-12-10-33/h1-8,14,18-19H,9-13,15-16H2,(H,31,32)
InChIKeyVQZZCXQLZJBKCC-UHFFFAOYSA-N
XLogP5.65
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241366) is [3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(2-chlorophenyl)-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(-c3ccccc3Cl)n[nH]2)C1.
What is the InChIKey of [3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is VQZZCXQLZJBKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c27-22-4-2-1-3-21(22)24-14-23(31-32-24)19-13-18(17-5-7-20(8-6-17)37-26(28,29)30)15-34(16-19)25(35)33-9-11-36-12-10-33/h1-8,14,18-19H,9-13,15-16H2,(H,31,32).
What are the key properties of [3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 534.97 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).