[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone

C22H25F3N6O2 — CID 166476667

IUPAC[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc(N)cc(C(F)(F)F)c3)NCC4)C2)CC1
InChIInChI=1S/C22H25F3N6O2/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)28-18-16-10-30(19(32)21(33-2)3-4-21)11-17(16)31-6-5-27-20(31)29-18/h7-9,12H,3-6,10-11,26H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyHJPPRHJZRVSURZ-GFCCVEGCSA-N
MW462.48 g/mol
LogP2.59
Rot. Bonds4

About [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone

[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone (PubChem CID 166476667) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone.

Molecular Properties

Compound Name[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone
PubChem CID166476667
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone
SMILESCOC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc(N)cc(C(F)(F)F)c3)NCC4)C2)CC1
InChIInChI=1S/C22H25F3N6O2/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)28-18-16-10-30(19(32)21(33-2)3-4-21)11-17(16)31-6-5-27-20(31)29-18/h7-9,12H,3-6,10-11,26H2,1-2H3,(H,27,28,29)/t12-/m1/s1
InChIKeyHJPPRHJZRVSURZ-GFCCVEGCSA-N
XLogP2.59
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone?
The IUPAC name of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone (CID 166476667) is [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone.
What is the SMILES notation for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone?
The canonical SMILES for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone is COC1(C(=O)N2Cc3c(n4c(n/c3=N\[C@H](C)c3cc(N)cc(C(F)(F)F)c3)NCC4)C2)CC1.
What is the InChIKey of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone?
The InChIKey is HJPPRHJZRVSURZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)28-18-16-10-30(19(32)21(33-2)3-4-21)11-17(16)31-6-5-27-20(31)29-18/h7-9,12H,3-6,10-11,26H2,1-2H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone?
[7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone has a molecular weight of 462.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]-(1-methoxycyclopropyl)methanone is sourced from PubChem (CID 166476667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).