N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide

C23H30F3N5O — CID 117088069

IUPACN,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(C)cc(NCc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C23H30F3N5O/c1-4-30(5-2)21(32)18-9-7-11-31(15-18)22-28-16(3)12-20(29-22)27-14-17-8-6-10-19(13-17)23(24,25)26/h6,8,10,12-13,18H,4-5,7,9,11,14-15H2,1-3H3,(H,27,28,29)
InChIKeyDNUBPQPTINMKBD-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.50
Rot. Bonds7

About N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide

N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 117088069) has the molecular formula C23H30F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID117088069
Molecular FormulaC23H30F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC NameN,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(C)cc(NCc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C23H30F3N5O/c1-4-30(5-2)21(32)18-9-7-11-31(15-18)22-28-16(3)12-20(29-22)27-14-17-8-6-10-19(13-17)23(24,25)26/h6,8,10,12-13,18H,4-5,7,9,11,14-15H2,1-3H3,(H,27,28,29)
InChIKeyDNUBPQPTINMKBD-UHFFFAOYSA-N
XLogP4.50
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide (CID 117088069) is N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(C)cc(NCc3cccc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is DNUBPQPTINMKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O/c1-4-30(5-2)21(32)18-9-7-11-31(15-18)22-28-16(3)12-20(29-22)27-14-17-8-6-10-19(13-17)23(24,25)26/h6,8,10,12-13,18H,4-5,7,9,11,14-15H2,1-3H3,(H,27,28,29).
What are the key properties of N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 117088069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).