(1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C20H29F3N4O2 — CID 110199395

IUPAC(1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C20H29F3N4O2/c1-14-12-17(20(21,22)23)24-27(14)13-18(28)26-11-6-4-3-5-10-25(2)19(29)15-8-7-9-16(15)26/h12,15-16H,3-11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyHMIFGWWXRRSBAZ-CVEARBPZSA-N
MW414.47 g/mol
LogP3.24
Rot. Bonds2

About (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199395) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199395
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Name(1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C20H29F3N4O2/c1-14-12-17(20(21,22)23)24-27(14)13-18(28)26-11-6-4-3-5-10-25(2)19(29)15-8-7-9-16(15)26/h12,15-16H,3-11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyHMIFGWWXRRSBAZ-CVEARBPZSA-N
XLogP3.24
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-1,5-diazacycloundecan-2-one
CID 110201380
1-(2-Methylpiperidyl)-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 649724
N-cyclohexyl-N-methyl-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 749632
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
2-[(2-cyclohexylacetyl)amino]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 72025607
N-[(1-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-4a-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 91920218
(1S,11R)-2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201230
(1S,11R)-2-(1,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199289
(8aR,11aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201572
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide
CID 91776326
1-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-4-piperidinecarboxamide
CID 4765475
2,6-Dimethyl-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridazine-3,5-dione
CID 117837629

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199395) is (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCCN(C)C(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is HMIFGWWXRRSBAZ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29F3N4O2/c1-14-12-17(20(21,22)23)24-27(14)13-18(28)26-11-6-4-3-5-10-25(2)19(29)15-8-7-9-16(15)26/h12,15-16H,3-11,13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 414.47 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).