N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C27H33F3N6O2 — CID 170948582

IUPACN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CCCCC3)cn(CC(F)(F)F)c2=O)c1
InChIInChI=1S/C27H33F3N6O2/c1-26(2,14-23-33-31-18-34(23)3)20-8-7-9-21(13-20)32-24(37)22-12-19(15-35-10-5-4-6-11-35)16-36(25(22)38)17-27(28,29)30/h7-9,12-13,16,18H,4-6,10-11,14-15,17H2,1-3H3,(H,32,37)
InChIKeyOHXPLJRNSGGPIE-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.30
Rot. Bonds8

About N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948582) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID170948582
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC NameN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CCCCC3)cn(CC(F)(F)F)c2=O)c1
InChIInChI=1S/C27H33F3N6O2/c1-26(2,14-23-33-31-18-34(23)3)20-8-7-9-21(13-20)32-24(37)22-12-19(15-35-10-5-4-6-11-35)16-36(25(22)38)17-27(28,29)30/h7-9,12-13,16,18H,4-6,10-11,14-15,17H2,1-3H3,(H,32,37)
InChIKeyOHXPLJRNSGGPIE-UHFFFAOYSA-N
XLogP4.30
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948582) is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is Cn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CCCCC3)cn(CC(F)(F)F)c2=O)c1.
What is the InChIKey of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is OHXPLJRNSGGPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-26(2,14-23-33-31-18-34(23)3)20-8-7-9-21(13-20)32-24(37)22-12-19(15-35-10-5-4-6-11-35)16-36(25(22)38)17-27(28,29)30/h7-9,12-13,16,18H,4-6,10-11,14-15,17H2,1-3H3,(H,32,37).
What are the key properties of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-(piperidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).