N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C23H29F3N6O2 — CID 135332071

IUPACN-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)N(C)c1ccn(C(=O)N2CCN(Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H29F3N6O2/c1-17(33)28(2)21-5-8-32(27-21)22(34)31-11-9-29(10-12-31)16-18-13-19(23(24,25)26)15-20(14-18)30-6-3-4-7-30/h5,8,13-15H,3-4,6-7,9-12,16H2,1-2H3
InChIKeyZLDALIOIPYFWRG-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.27
Rot. Bonds4

About N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332071) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332071
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC NameN-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)N(C)c1ccn(C(=O)N2CCN(Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C23H29F3N6O2/c1-17(33)28(2)21-5-8-32(27-21)22(34)31-11-9-29(10-12-31)16-18-13-19(23(24,25)26)15-20(14-18)30-6-3-4-7-30/h5,8,13-15H,3-4,6-7,9-12,16H2,1-2H3
InChIKeyZLDALIOIPYFWRG-UHFFFAOYSA-N
XLogP3.27
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332071) is N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)N(C)c1ccn(C(=O)N2CCN(Cc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is ZLDALIOIPYFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-17(33)28(2)21-5-8-32(27-21)22(34)31-11-9-29(10-12-31)16-18-13-19(23(24,25)26)15-20(14-18)30-6-3-4-7-30/h5,8,13-15H,3-4,6-7,9-12,16H2,1-2H3.
What are the key properties of N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 478.52 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).