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

C27H28F4N4O3 — CID 141241358

IUPAC[3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(Cc3ccc(F)cc3)[nH]n2)C1
InChIInChI=1S/C27H28F4N4O3/c28-22-5-1-18(2-6-22)13-23-15-25(33-32-23)21-14-20(19-3-7-24(8-4-19)38-27(29,30)31)16-35(17-21)26(36)34-9-11-37-12-10-34/h1-8,15,20-21H,9-14,16-17H2,(H,32,33)
InChIKeyCGLGDLDCICGMKK-UHFFFAOYSA-N
MW532.54 g/mol
LogP5.06
Rot. Bonds5

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

[3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241358) has the molecular formula C27H28F4N4O3 and a molecular weight of 532.54 g/mol. Its IUPAC name is [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID141241358
Molecular FormulaC27H28F4N4O3
Molecular Weight532.54 g/mol
Exact Mass532.21
IUPAC Name[3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(Cc3ccc(F)cc3)[nH]n2)C1
InChIInChI=1S/C27H28F4N4O3/c28-22-5-1-18(2-6-22)13-23-15-25(33-32-23)21-14-20(19-3-7-24(8-4-19)38-27(29,30)31)16-35(17-21)26(36)34-9-11-37-12-10-34/h1-8,15,20-21H,9-14,16-17H2,(H,32,33)
InChIKeyCGLGDLDCICGMKK-UHFFFAOYSA-N
XLogP5.06
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241358) is [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(Cc3ccc(F)cc3)[nH]n2)C1.
What is the InChIKey of [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is CGLGDLDCICGMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O3/c28-22-5-1-18(2-6-22)13-23-15-25(33-32-23)21-14-20(19-3-7-24(8-4-19)38-27(29,30)31)16-35(17-21)26(36)34-9-11-37-12-10-34/h1-8,15,20-21H,9-14,16-17H2,(H,32,33).
What are the key properties of [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 532.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).