N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide

C22H31F3N4O2 — CID 42706002

IUPACN-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C22H31F3N4O2/c1-15(2)18(27-20(30)16-7-4-3-5-8-16)21(31)29-13-11-28(12-14-29)19-17(22(23,24)25)9-6-10-26-19/h6,9-10,15-16,18H,3-5,7-8,11-14H2,1-2H3,(H,27,30)
InChIKeyPXYHHZDVYWNIPR-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.47
Rot. Bonds5

About N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide

N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide (PubChem CID 42706002) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
PubChem CID42706002
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC NameN-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C22H31F3N4O2/c1-15(2)18(27-20(30)16-7-4-3-5-8-16)21(31)29-13-11-28(12-14-29)19-17(22(23,24)25)9-6-10-26-19/h6,9-10,15-16,18H,3-5,7-8,11-14H2,1-2H3,(H,27,30)
InChIKeyPXYHHZDVYWNIPR-UHFFFAOYSA-N
XLogP3.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide (CID 42706002) is N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The InChIKey is PXYHHZDVYWNIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c1-15(2)18(27-20(30)16-7-4-3-5-8-16)21(31)29-13-11-28(12-14-29)19-17(22(23,24)25)9-6-10-26-19/h6,9-10,15-16,18H,3-5,7-8,11-14H2,1-2H3,(H,27,30).
What are the key properties of N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide has a molecular weight of 440.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 42706002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).