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

C24H29F3N6O3 — CID 135375915

IUPACN-[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)Nc1cnn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3C4CCC3COC4)CC2)c1
InChIInChI=1S/C24H29F3N6O3/c1-16(34)29-19-11-28-32(13-19)23(35)31-8-6-30(7-9-31)12-17-2-3-18(24(25,26)27)10-22(17)33-20-4-5-21(33)15-36-14-20/h2-3,10-11,13,20-21H,4-9,12,14-15H2,1H3,(H,29,34)
InChIKeyHNIGUSBHPWWPSZ-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.01
Rot. Bonds4

About 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-[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 135375915) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 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-[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 CID135375915
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC NameN-[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)Nc1cnn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3C4CCC3COC4)CC2)c1
InChIInChI=1S/C24H29F3N6O3/c1-16(34)29-19-11-28-32(13-19)23(35)31-8-6-30(7-9-31)12-17-2-3-18(24(25,26)27)10-22(17)33-20-4-5-21(33)15-36-14-20/h2-3,10-11,13,20-21H,4-9,12,14-15H2,1H3,(H,29,34)
InChIKeyHNIGUSBHPWWPSZ-UHFFFAOYSA-N
XLogP3.01
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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-[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 135375915) is 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-[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-[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)Nc1cnn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3C4CCC3COC4)CC2)c1.
What is the InChIKey of 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 HNIGUSBHPWWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-16(34)29-19-11-28-32(13-19)23(35)31-8-6-30(7-9-31)12-17-2-3-18(24(25,26)27)10-22(17)33-20-4-5-21(33)15-36-14-20/h2-3,10-11,13,20-21H,4-9,12,14-15H2,1H3,(H,29,34).
What are the key properties of 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-[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 506.53 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 135375915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).