[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C25H27ClF3N5O3 — CID 71237631

IUPAC[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESNc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCCCn3cc(CO)nn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26ClN5O.C2HF3O2/c24-17-4-5-19-20(11-17)26-21-10-15-7-14(8-16(9-15)22(21)23(19)25)3-1-2-6-29-12-18(13-30)27-28-29;3-2(4,5)1(6)7/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26);(H,6,7)
InChIKeySWFCFQOVGUZHCD-UHFFFAOYSA-N
MW537.97 g/mol
LogP5.03
Rot. Bonds6

About [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 71237631) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID71237631
Molecular FormulaC25H27ClF3N5O3
Molecular Weight537.97 g/mol
Exact Mass537.18
IUPAC Name[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESNc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCCCn3cc(CO)nn3)CC2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26ClN5O.C2HF3O2/c24-17-4-5-19-20(11-17)26-21-10-15-7-14(8-16(9-15)22(21)23(19)25)3-1-2-6-29-12-18(13-30)27-28-29;3-2(4,5)1(6)7/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26);(H,6,7)
InChIKeySWFCFQOVGUZHCD-UHFFFAOYSA-N
XLogP5.03
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 71237631) is [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCCCn3cc(CO)nn3)CC2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is SWFCFQOVGUZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O.C2HF3O2/c24-17-4-5-19-20(11-17)26-21-10-15-7-14(8-16(9-15)22(21)23(19)25)3-1-2-6-29-12-18(13-30)27-28-29;3-2(4,5)1(6)7/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26);(H,6,7).
What are the key properties of [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 537.97 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)butyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71237631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).