N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide

C33H36F6N4O2 — CID 87953633

IUPACN,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C2CCN(C(=O)c3cc(-c4ccc(C(F)(F)F)cc4)nc4ccc(C(F)(F)F)cc34)CC2)C1
InChIInChI=1S/C33H36F6N4O2/c1-3-41(4-2)30(44)22-6-5-15-43(20-22)25-13-16-42(17-14-25)31(45)27-19-29(21-7-9-23(10-8-21)32(34,35)36)40-28-12-11-24(18-26(27)28)33(37,38)39/h7-12,18-19,22,25H,3-6,13-17,20H2,1-2H3
InChIKeyKRDJZZFIXFFOOY-UHFFFAOYSA-N
MW634.67 g/mol
LogP7.12
Rot. Bonds6

About N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide

N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide (PubChem CID 87953633) has the molecular formula C33H36F6N4O2 and a molecular weight of 634.67 g/mol. Its IUPAC name is N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide
PubChem CID87953633
Molecular FormulaC33H36F6N4O2
Molecular Weight634.67 g/mol
Exact Mass634.27
IUPAC NameN,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C2CCN(C(=O)c3cc(-c4ccc(C(F)(F)F)cc4)nc4ccc(C(F)(F)F)cc34)CC2)C1
InChIInChI=1S/C33H36F6N4O2/c1-3-41(4-2)30(44)22-6-5-15-43(20-22)25-13-16-42(17-14-25)31(45)27-19-29(21-7-9-23(10-8-21)32(34,35)36)40-28-12-11-24(18-26(27)28)33(37,38)39/h7-12,18-19,22,25H,3-6,13-17,20H2,1-2H3
InChIKeyKRDJZZFIXFFOOY-UHFFFAOYSA-N
XLogP7.12
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.67
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide (CID 87953633) is N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C2CCN(C(=O)c3cc(-c4ccc(C(F)(F)F)cc4)nc4ccc(C(F)(F)F)cc34)CC2)C1.
What is the InChIKey of N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide?
The InChIKey is KRDJZZFIXFFOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F6N4O2/c1-3-41(4-2)30(44)22-6-5-15-43(20-22)25-13-16-42(17-14-25)31(45)27-19-29(21-7-9-23(10-8-21)32(34,35)36)40-28-12-11-24(18-26(27)28)33(37,38)39/h7-12,18-19,22,25H,3-6,13-17,20H2,1-2H3.
What are the key properties of N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide has a molecular weight of 634.67 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[1-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 87953633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).