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

C22H27F3N6O2 — CID 135332064

IUPACN-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C22H27F3N6O2/c1-16(32)26-20-6-9-31(27-20)21(33)30-12-10-28(11-13-30)15-17-4-5-18(22(23,24)25)14-19(17)29-7-2-3-8-29/h4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H,26,27,32)
InChIKeyACPAGWDYCKDXOB-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.25
Rot. Bonds4

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

N-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332064) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332064
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC NameN-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)n1
InChIInChI=1S/C22H27F3N6O2/c1-16(32)26-20-6-9-31(27-20)21(33)30-12-10-28(11-13-30)15-17-4-5-18(22(23,24)25)14-19(17)29-7-2-3-8-29/h4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H,26,27,32)
InChIKeyACPAGWDYCKDXOB-UHFFFAOYSA-N
XLogP3.25
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.25
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-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332064) is N-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[2-pyrrolidin-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)cc3N3CCCC3)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is ACPAGWDYCKDXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-16(32)26-20-6-9-31(27-20)21(33)30-12-10-28(11-13-30)15-17-4-5-18(22(23,24)25)14-19(17)29-7-2-3-8-29/h4-6,9,14H,2-3,7-8,10-13,15H2,1H3,(H,26,27,32).
What are the key properties of N-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 464.49 g/mol, XLogP of 3.25, 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-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).