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

C25H31F3N4O2 — CID 118521917

IUPACN-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)C1(C)CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C25H31F3N4O2/c1-23(2,3)31-22(34)24(4)11-13-32(14-12-24)16-17-7-5-8-18(15-17)29-21(33)19-9-6-10-20(30-19)25(26,27)28/h5-10,15H,11-14,16H2,1-4H3,(H,29,33)(H,31,34)
InChIKeyNHZWYHIQLGLMFJ-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.87
Rot. Bonds5

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

N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118521917) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118521917
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC NameN-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)C1(C)CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C25H31F3N4O2/c1-23(2,3)31-22(34)24(4)11-13-32(14-12-24)16-17-7-5-8-18(15-17)29-21(33)19-9-6-10-20(30-19)25(26,27)28/h5-10,15H,11-14,16H2,1-4H3,(H,29,33)(H,31,34)
InChIKeyNHZWYHIQLGLMFJ-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
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)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118521917) is N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(C)NC(=O)C1(C)CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1.
What is the InChIKey of N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is NHZWYHIQLGLMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-23(2,3)31-22(34)24(4)11-13-32(14-12-24)16-17-7-5-8-18(15-17)29-21(33)19-9-6-10-20(30-19)25(26,27)28/h5-10,15H,11-14,16H2,1-4H3,(H,29,33)(H,31,34).
What are the key properties of N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[[4-(tert-butylcarbamoyl)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 4.87, 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)-4-methylpiperidin-1-yl]methyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).