N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C23H28F4N6O2 — CID 135332051

IUPACN-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(F)CC3)CC2)n1
InChIInChI=1S/C23H28F4N6O2/c1-16(34)28-21-6-9-33(29-21)22(35)32-12-10-30(11-13-32)15-17-2-3-18(23(25,26)27)14-20(17)31-7-4-19(24)5-8-31/h2-3,6,9,14,19H,4-5,7-8,10-13,15H2,1H3,(H,28,29,34)
InChIKeyKSTHKUFYAGVCHI-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.58
Rot. Bonds4

About N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332051) has the molecular formula C23H28F4N6O2 and a molecular weight of 496.51 g/mol. Its IUPAC name is N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332051
Molecular FormulaC23H28F4N6O2
Molecular Weight496.51 g/mol
Exact Mass496.22
IUPAC NameN-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(F)CC3)CC2)n1
InChIInChI=1S/C23H28F4N6O2/c1-16(34)28-21-6-9-33(29-21)22(35)32-12-10-30(11-13-32)15-17-2-3-18(23(25,26)27)14-20(17)31-7-4-19(24)5-8-31/h2-3,6,9,14,19H,4-5,7-8,10-13,15H2,1H3,(H,28,29,34)
InChIKeyKSTHKUFYAGVCHI-UHFFFAOYSA-N
XLogP3.58
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332051) is N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC(F)CC3)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is KSTHKUFYAGVCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N6O2/c1-16(34)28-21-6-9-33(29-21)22(35)32-12-10-30(11-13-32)15-17-2-3-18(23(25,26)27)14-20(17)31-7-4-19(24)5-8-31/h2-3,6,9,14,19H,4-5,7-8,10-13,15H2,1H3,(H,28,29,34).
What are the key properties of N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 496.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).