[3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone

C29H23F6N3O — CID 46097776

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C29H23F6N3O/c30-28(31,32)22-15-21(16-23(17-22)29(33,34)35)27(39)37-13-11-24(12-14-37)38-26(20-9-5-2-6-10-20)18-25(36-38)19-7-3-1-4-8-19/h1-10,15-18,24H,11-14H2
InChIKeyKQRCNJRLLMZHLE-UHFFFAOYSA-N
MW543.51 g/mol
LogP7.73
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone (PubChem CID 46097776) has the molecular formula C29H23F6N3O and a molecular weight of 543.51 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
PubChem CID46097776
Molecular FormulaC29H23F6N3O
Molecular Weight543.51 g/mol
Exact Mass543.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1
InChIInChI=1S/C29H23F6N3O/c30-28(31,32)22-15-21(16-23(17-22)29(33,34)35)27(39)37-13-11-24(12-14-37)38-26(20-9-5-2-6-10-20)18-25(36-38)19-7-3-1-4-8-19/h1-10,15-18,24H,11-14H2
InChIKeyKQRCNJRLLMZHLE-UHFFFAOYSA-N
XLogP7.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone (CID 46097776) is [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is KQRCNJRLLMZHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O/c30-28(31,32)22-15-21(16-23(17-22)29(33,34)35)27(39)37-13-11-24(12-14-37)38-26(20-9-5-2-6-10-20)18-25(36-38)19-7-3-1-4-8-19/h1-10,15-18,24H,11-14H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 543.51 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46097776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).