N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H31F3N4O2 — CID 118521914

IUPACN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)n2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C25H31F3N4O2/c1-16-8-9-19(29-23(34)20-6-5-7-21(30-20)25(26,27)28)14-18(16)15-32-12-10-17(11-13-32)22(33)31-24(2,3)4/h5-9,14,17H,10-13,15H2,1-4H3,(H,29,34)(H,31,33)
InChIKeyMMTXCWFCRUJDQH-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.79
Rot. Bonds5

About N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118521914) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118521914
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC NameN-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)n2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C25H31F3N4O2/c1-16-8-9-19(29-23(34)20-6-5-7-21(30-20)25(26,27)28)14-18(16)15-32-12-10-17(11-13-32)22(33)31-24(2,3)4/h5-9,14,17H,10-13,15H2,1-4H3,(H,29,34)(H,31,33)
InChIKeyMMTXCWFCRUJDQH-UHFFFAOYSA-N
XLogP4.79
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118521914) is N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)n2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MMTXCWFCRUJDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-16-8-9-19(29-23(34)20-6-5-7-21(30-20)25(26,27)28)14-18(16)15-32-12-10-17(11-13-32)22(33)31-24(2,3)4/h5-9,14,17H,10-13,15H2,1-4H3,(H,29,34)(H,31,33).
What are the key properties of N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).