N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide

C39H35F3N6O — CID 22031282

IUPACN,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C39H35F3N6O/c1-45(2)37(49)47-24-22-46(23-25-47)35-20-21-43-34-19-18-28(26-32(34)35)33-27-48(44-36(33)39(40,41)42)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-21,26-27H,22-25H2,1-2H3
InChIKeyJWMFNAQCQBKTHC-UHFFFAOYSA-N
MW660.74 g/mol
LogP7.76
Rot. Bonds6

About N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide

N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide (PubChem CID 22031282) has the molecular formula C39H35F3N6O and a molecular weight of 660.74 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide
PubChem CID22031282
Molecular FormulaC39H35F3N6O
Molecular Weight660.74 g/mol
Exact Mass660.28
IUPAC NameN,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C39H35F3N6O/c1-45(2)37(49)47-24-22-46(23-25-47)35-20-21-43-34-19-18-28(26-32(34)35)33-27-48(44-36(33)39(40,41)42)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-21,26-27H,22-25H2,1-2H3
InChIKeyJWMFNAQCQBKTHC-UHFFFAOYSA-N
XLogP7.76
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide (CID 22031282) is N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide?
The InChIKey is JWMFNAQCQBKTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N6O/c1-45(2)37(49)47-24-22-46(23-25-47)35-20-21-43-34-19-18-28(26-32(34)35)33-27-48(44-36(33)39(40,41)42)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-21,26-27H,22-25H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide?
N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide has a molecular weight of 660.74 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 22031282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).