(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

C28H33F3N4O3 — CID 135100434

IUPAC(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
SMILESO=C1NCCCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2
InChIInChI=1S/C28H33F3N4O3/c29-28(30,31)22-11-9-20(10-12-22)17-25(36)34-14-5-4-13-32-26(37)24-18-23(19-33-24)35(16-6-15-34)27(38)21-7-2-1-3-8-21/h1-3,7-12,23-24,33H,4-6,13-19H2,(H,32,37)/t23-,24-/m0/s1
InChIKeyGRQFIKCUQGBQFY-ZEQRLZLVSA-N
MW530.59 g/mol
LogP3.25
Rot. Bonds3

About (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one (PubChem CID 135100434) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one.

Molecular Properties

Compound Name(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
PubChem CID135100434
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
SMILESO=C1NCCCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2
InChIInChI=1S/C28H33F3N4O3/c29-28(30,31)22-11-9-20(10-12-22)17-25(36)34-14-5-4-13-32-26(37)24-18-23(19-33-24)35(16-6-15-34)27(38)21-7-2-1-3-8-21/h1-3,7-12,23-24,33H,4-6,13-19H2,(H,32,37)/t23-,24-/m0/s1
InChIKeyGRQFIKCUQGBQFY-ZEQRLZLVSA-N
XLogP3.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135112152
1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidin-2-one
CID 155234103
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 155234182
1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane
CID 129042748
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 23654881

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The IUPAC name of (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one (CID 135100434) is (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one.
What is the SMILES notation for (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The canonical SMILES for (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one is O=C1NCCCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2ccccc2)[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The InChIKey is GRQFIKCUQGBQFY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c29-28(30,31)22-11-9-20(10-12-22)17-25(36)34-14-5-4-13-32-26(37)24-18-23(19-33-24)35(16-6-15-34)27(38)21-7-2-1-3-8-21/h1-3,7-12,23-24,33H,4-6,13-19H2,(H,32,37)/t23-,24-/m0/s1.
What are the key properties of (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one has a molecular weight of 530.59 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one is sourced from PubChem (CID 135100434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).