2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone

C25H21F3N6O6 — CID 163598708

IUPAC2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2O[C@H]3CN(C(=O)c4cc5ccc(OC(F)(F)F)cc5[nH]4)C[C@H](O3)[C@H](C1)O2
InChIInChI=1S/C25H21F3N6O6/c26-25(27,28)40-14-3-1-12-5-18(29-16(12)7-14)24(36)34-9-20-19-8-33(10-21(37-19)39-22(11-34)38-20)23(35)13-2-4-15-17(6-13)31-32-30-15/h1-7,19-22,29H,8-11H2,(H,30,31,32)/t19-,20-,21-,22-/m0/s1
InChIKeyGVTAGHFHXCSKBJ-CMOCDZPBSA-N
MW558.47 g/mol
LogP2.40
Rot. Bonds3

About 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone

2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone (PubChem CID 163598708) has the molecular formula C25H21F3N6O6 and a molecular weight of 558.47 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone
PubChem CID163598708
Molecular FormulaC25H21F3N6O6
Molecular Weight558.47 g/mol
Exact Mass558.15
IUPAC Name2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2O[C@H]3CN(C(=O)c4cc5ccc(OC(F)(F)F)cc5[nH]4)C[C@H](O3)[C@H](C1)O2
InChIInChI=1S/C25H21F3N6O6/c26-25(27,28)40-14-3-1-12-5-18(29-16(12)7-14)24(36)34-9-20-19-8-33(10-21(37-19)39-22(11-34)38-20)23(35)13-2-4-15-17(6-13)31-32-30-15/h1-7,19-22,29H,8-11H2,(H,30,31,32)/t19-,20-,21-,22-/m0/s1
InChIKeyGVTAGHFHXCSKBJ-CMOCDZPBSA-N
XLogP2.40
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone with MolForge

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Related Compounds

4-[4-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperazin-1-yl]benzamide
CID 86969214
[4-(oxan-4-yloxy)piperidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 99809959
1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270908
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 128988322
[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218
3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258701
(2,6-dimethylmorpholin-4-yl)-(6-methoxy-1H-indol-2-yl)methanone
CID 4870192
4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155573
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 86821428
N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide
CID 166424560
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270177
[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 86958970

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone (CID 163598708) is 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2O[C@H]3CN(C(=O)c4cc5ccc(OC(F)(F)F)cc5[nH]4)C[C@H](O3)[C@H](C1)O2.
What is the InChIKey of 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone?
The InChIKey is GVTAGHFHXCSKBJ-CMOCDZPBSA-N. The full InChI is InChI=1S/C25H21F3N6O6/c26-25(27,28)40-14-3-1-12-5-18(29-16(12)7-14)24(36)34-9-20-19-8-33(10-21(37-19)39-22(11-34)38-20)23(35)13-2-4-15-17(6-13)31-32-30-15/h1-7,19-22,29H,8-11H2,(H,30,31,32)/t19-,20-,21-,22-/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone?
2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone has a molecular weight of 558.47 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(1S,2S,6S,8S)-10-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]-7,12,13-trioxa-4,10-diazatricyclo[6.3.1.12,6]tridecan-4-yl]methanone is sourced from PubChem (CID 163598708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).