N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide

C41H33F3N6OS — CID 23537800

IUPACN-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nccs1)C1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C41H33F3N6OS/c42-41(43,44)37-34(27-50(48-37)40(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32)29-16-17-35-33(26-29)36(18-21-45-35)49-23-19-28(20-24-49)38(51)47-39-46-22-25-52-39/h1-18,21-22,25-28H,19-20,23-24H2,(H,46,47,51)
InChIKeySEMIQTRKEMDNFZ-UHFFFAOYSA-N
MW714.82 g/mol
LogP9.27
Rot. Bonds8

About N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide

N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide (PubChem CID 23537800) has the molecular formula C41H33F3N6OS and a molecular weight of 714.82 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide
PubChem CID23537800
Molecular FormulaC41H33F3N6OS
Molecular Weight714.82 g/mol
Exact Mass714.24
IUPAC NameN-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nccs1)C1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C41H33F3N6OS/c42-41(43,44)37-34(27-50(48-37)40(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32)29-16-17-35-33(26-29)36(18-21-45-35)49-23-19-28(20-24-49)38(51)47-39-46-22-25-52-39/h1-18,21-22,25-28H,19-20,23-24H2,(H,46,47,51)
InChIKeySEMIQTRKEMDNFZ-UHFFFAOYSA-N
XLogP9.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide (CID 23537800) is N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide is O=C(Nc1nccs1)C1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide?
The InChIKey is SEMIQTRKEMDNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F3N6OS/c42-41(43,44)37-34(27-50(48-37)40(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32)29-16-17-35-33(26-29)36(18-21-45-35)49-23-19-28(20-24-49)38(51)47-39-46-22-25-52-39/h1-18,21-22,25-28H,19-20,23-24H2,(H,46,47,51).
What are the key properties of N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide?
N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide has a molecular weight of 714.82 g/mol, XLogP of 9.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 23537800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).