N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide

C25H29F3N4O2 — CID 90012618

IUPACN-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide
SMILESCc1ncccc1N(C(=O)C1CNC1)c1ccc(C2CCN(C(=O)CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C25H29F3N4O2/c1-17-22(3-2-12-30-17)32(24(34)20-15-29-16-20)21-6-4-18(5-7-21)19-9-13-31(14-10-19)23(33)8-11-25(26,27)28/h2-7,12,19-20,29H,8-11,13-16H2,1H3
InChIKeyQZCQUHCPFSSIHH-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.32
Rot. Bonds6

About N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide

N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide (PubChem CID 90012618) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide
PubChem CID90012618
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC NameN-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide
SMILESCc1ncccc1N(C(=O)C1CNC1)c1ccc(C2CCN(C(=O)CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C25H29F3N4O2/c1-17-22(3-2-12-30-17)32(24(34)20-15-29-16-20)21-6-4-18(5-7-21)19-9-13-31(14-10-19)23(33)8-11-25(26,27)28/h2-7,12,19-20,29H,8-11,13-16H2,1H3
InChIKeyQZCQUHCPFSSIHH-UHFFFAOYSA-N
XLogP4.32
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide?
The IUPAC name of N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide (CID 90012618) is N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide.
What is the SMILES notation for N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide?
The canonical SMILES for N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide is Cc1ncccc1N(C(=O)C1CNC1)c1ccc(C2CCN(C(=O)CCC(F)(F)F)CC2)cc1.
What is the InChIKey of N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide?
The InChIKey is QZCQUHCPFSSIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-17-22(3-2-12-30-17)32(24(34)20-15-29-16-20)21-6-4-18(5-7-21)19-9-13-31(14-10-19)23(33)8-11-25(26,27)28/h2-7,12,19-20,29H,8-11,13-16H2,1H3.
What are the key properties of N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide?
N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 90012618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).