(5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone

C43H35F3N4O3S2 — CID 90952326

IUPAC(5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(c3ccnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C43H35F3N4O3S2/c1-55(52,53)39-20-19-38(54-39)40(51)29-22-25-49(26-23-29)37-21-24-47-36-18-17-30(27-34(36)37)35-28-50(48-41(35)43(44,45)46)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,27-29H,22-23,25-26H2,1H3
InChIKeyFNFOBTLXCUSRGO-UHFFFAOYSA-N
MW776.91 g/mol
LogP9.52
Rot. Bonds9

About (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone

(5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone (PubChem CID 90952326) has the molecular formula C43H35F3N4O3S2 and a molecular weight of 776.91 g/mol. Its IUPAC name is (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
PubChem CID90952326
Molecular FormulaC43H35F3N4O3S2
Molecular Weight776.91 g/mol
Exact Mass776.21
IUPAC Name(5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(c3ccnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C43H35F3N4O3S2/c1-55(52,53)39-20-19-38(54-39)40(51)29-22-25-49(26-23-29)37-21-24-47-36-18-17-30(27-34(36)37)35-28-50(48-41(35)43(44,45)46)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,27-29H,22-23,25-26H2,1H3
InChIKeyFNFOBTLXCUSRGO-UHFFFAOYSA-N
XLogP9.52
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.91
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone (CID 90952326) is (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone is CS(=O)(=O)c1ccc(C(=O)C2CCN(c3ccnc4ccc(-c5cn(C(c6ccccc6)(c6ccccc6)c6ccccc6)nc5C(F)(F)F)cc34)CC2)s1.
What is the InChIKey of (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The InChIKey is FNFOBTLXCUSRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F3N4O3S2/c1-55(52,53)39-20-19-38(54-39)40(51)29-22-25-49(26-23-29)37-21-24-47-36-18-17-30(27-34(36)37)35-28-50(48-41(35)43(44,45)46)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,27-29H,22-23,25-26H2,1H3.
What are the key properties of (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
(5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone has a molecular weight of 776.91 g/mol, XLogP of 9.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonylthiophen-2-yl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 90952326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).