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

C27H29F3N4O3 — CID 141241336

IUPAC[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2cc(C3CC(c4ccc(OC(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)[nH]n2)cc1
InChIInChI=1S/C27H29F3N4O3/c1-18-2-4-20(5-3-18)24-15-25(32-31-24)22-14-21(19-6-8-23(9-7-19)37-27(28,29)30)16-34(17-22)26(35)33-10-12-36-13-11-33/h2-9,15,21-22H,10-14,16-17H2,1H3,(H,31,32)
InChIKeyHBTHHKMQNDRBLA-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.31
Rot. Bonds4

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

[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241336) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID141241336
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2cc(C3CC(c4ccc(OC(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)[nH]n2)cc1
InChIInChI=1S/C27H29F3N4O3/c1-18-2-4-20(5-3-18)24-15-25(32-31-24)22-14-21(19-6-8-23(9-7-19)37-27(28,29)30)16-34(17-22)26(35)33-10-12-36-13-11-33/h2-9,15,21-22H,10-14,16-17H2,1H3,(H,31,32)
InChIKeyHBTHHKMQNDRBLA-UHFFFAOYSA-N
XLogP5.31
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241336) is [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is Cc1ccc(-c2cc(C3CC(c4ccc(OC(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)[nH]n2)cc1.
What is the InChIKey of [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is HBTHHKMQNDRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-18-2-4-20(5-3-18)24-15-25(32-31-24)22-14-21(19-6-8-23(9-7-19)37-27(28,29)30)16-34(17-22)26(35)33-10-12-36-13-11-33/h2-9,15,21-22H,10-14,16-17H2,1H3,(H,31,32).
What are the key properties of [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 514.55 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).