N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide

C26H32F3N5O3 — CID 25206416

IUPACN-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C2CCN(C(=O)c3c(C)nn(-c4cccc(OC(F)(F)F)c4)c3C3CC3)CC2)C1
InChIInChI=1S/C26H32F3N5O3/c1-16-23(25(36)32-12-9-20(10-13-32)33-11-8-19(15-33)30-17(2)35)24(18-6-7-18)34(31-16)21-4-3-5-22(14-21)37-26(27,28)29/h3-5,14,18-20H,6-13,15H2,1-2H3,(H,30,35)
InChIKeyXPYMTMARGQFWAR-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.77
Rot. Bonds6

About N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide

N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 25206416) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID25206416
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC NameN-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C2CCN(C(=O)c3c(C)nn(-c4cccc(OC(F)(F)F)c4)c3C3CC3)CC2)C1
InChIInChI=1S/C26H32F3N5O3/c1-16-23(25(36)32-12-9-20(10-13-32)33-11-8-19(15-33)30-17(2)35)24(18-6-7-18)34(31-16)21-4-3-5-22(14-21)37-26(27,28)29/h3-5,14,18-20H,6-13,15H2,1-2H3,(H,30,35)
InChIKeyXPYMTMARGQFWAR-UHFFFAOYSA-N
XLogP3.77
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide (CID 25206416) is N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(C2CCN(C(=O)c3c(C)nn(-c4cccc(OC(F)(F)F)c4)c3C3CC3)CC2)C1.
What is the InChIKey of N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is XPYMTMARGQFWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-16-23(25(36)32-12-9-20(10-13-32)33-11-8-19(15-33)30-17(2)35)24(18-6-7-18)34(31-16)21-4-3-5-22(14-21)37-26(27,28)29/h3-5,14,18-20H,6-13,15H2,1-2H3,(H,30,35).
What are the key properties of N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide?
N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 519.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 25206416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).