N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

C22H26F3N3O — CID 4840613

IUPACN-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCCC(C)c1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H26F3N3O/c1-3-15(2)16-4-7-19(8-5-16)27-21(29)17-10-12-28(13-11-17)20-9-6-18(14-26-20)22(23,24)25/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,27,29)
InChIKeyMKYIUZUTYXHLJB-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.47
Rot. Bonds5

About N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 4840613) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
PubChem CID4840613
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC NameN-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCCC(C)c1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H26F3N3O/c1-3-15(2)16-4-7-19(8-5-16)27-21(29)17-10-12-28(13-11-17)20-9-6-18(14-26-20)22(23,24)25/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,27,29)
InChIKeyMKYIUZUTYXHLJB-UHFFFAOYSA-N
XLogP5.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (CID 4840613) is N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is CCC(C)c1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is MKYIUZUTYXHLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-3-15(2)16-4-7-19(8-5-16)27-21(29)17-10-12-28(13-11-17)20-9-6-18(14-26-20)22(23,24)25/h4-9,14-15,17H,3,10-13H2,1-2H3,(H,27,29).
What are the key properties of N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 4840613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).