1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C25H24F3N5O3 — CID 118111511

IUPAC1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)36-16-5-1-14(2-6-16)3-8-23(34)32-10-17-18(11-32)20-13-33(12-19(17)20)24(35)15-4-7-21-22(9-15)30-31-29-21/h1-2,4-7,9,17-20H,3,8,10-13H2,(H,29,30,31)/t17-,18+,19+,20-
InChIKeyATNZOJLZHRMSQE-JVSBHGNQSA-N
MW499.49 g/mol
LogP3.27
Rot. Bonds5

About 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 118111511) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID118111511
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21
InChIInChI=1S/C25H24F3N5O3/c26-25(27,28)36-16-5-1-14(2-6-16)3-8-23(34)32-10-17-18(11-32)20-13-33(12-19(17)20)24(35)15-4-7-21-22(9-15)30-31-29-21/h1-2,4-7,9,17-20H,3,8,10-13H2,(H,29,30,31)/t17-,18+,19+,20-
InChIKeyATNZOJLZHRMSQE-JVSBHGNQSA-N
XLogP3.27
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 118111511) is 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is O=C(CCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21.
What is the InChIKey of 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is ATNZOJLZHRMSQE-JVSBHGNQSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c26-25(27,28)36-16-5-1-14(2-6-16)3-8-23(34)32-10-17-18(11-32)20-13-33(12-19(17)20)24(35)15-4-7-21-22(9-15)30-31-29-21/h1-2,4-7,9,17-20H,3,8,10-13H2,(H,29,30,31)/t17-,18+,19+,20-.
What are the key properties of 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 499.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 118111511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).