N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide

C25H31F3N6O3 — CID 135375597

IUPACN-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3C4CCC3COC4)CC2)c1
InChIInChI=1S/C25H31F3N6O3/c1-17(35)30(2)22-12-29-33(14-22)24(36)32-9-7-31(8-10-32)13-18-3-4-19(25(26,27)28)11-23(18)34-20-5-6-21(34)16-37-15-20/h3-4,11-12,14,20-21H,5-10,13,15-16H2,1-2H3
InChIKeyPXJTXRRSEHWZQB-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.04
Rot. Bonds4

About N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide

N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide (PubChem CID 135375597) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide
PubChem CID135375597
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC NameN-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3C4CCC3COC4)CC2)c1
InChIInChI=1S/C25H31F3N6O3/c1-17(35)30(2)22-12-29-33(14-22)24(36)32-9-7-31(8-10-32)13-18-3-4-19(25(26,27)28)11-23(18)34-20-5-6-21(34)16-37-15-20/h3-4,11-12,14,20-21H,5-10,13,15-16H2,1-2H3
InChIKeyPXJTXRRSEHWZQB-UHFFFAOYSA-N
XLogP3.04
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide with MolForge

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Related Compounds

US10323038, Example 191
CID 135375584
US10323038, Example 114
CID 135375805
US10323038, Example 217
CID 135375886
US10323038, Example 61
CID 135375913
US10323038, Example 228
CID 135375915
US10323038, Example 68
CID 135375942
US10323038, Example 124
CID 135375986
N,N-dimethyl-1-(4-(2-morpholino-4-(trifluoromethyl)-benzyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384646
US10323038, Example 150
CID 138716572
US10323038, Example 151
CID 138716612
US10323038, Example 204
CID 135375947
[4-[(3-Morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526674

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide (CID 135375597) is N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide is CC(=O)N(C)c1cnn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3C4CCC3COC4)CC2)c1.
What is the InChIKey of N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide?
The InChIKey is PXJTXRRSEHWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-17(35)30(2)22-12-29-33(14-22)24(36)32-9-7-31(8-10-32)13-18-3-4-19(25(26,27)28)11-23(18)34-20-5-6-21(34)16-37-15-20/h3-4,11-12,14,20-21H,5-10,13,15-16H2,1-2H3.
What are the key properties of N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide?
N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide has a molecular weight of 520.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[4-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 135375597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).