12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine

C18H17F5N6O2 — CID 155926718

IUPAC12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine
SMILESNc1nc2c3c(ccc2c2nc([C@H]4CCCN(CCC(F)(F)F)C4)nn12)OC(F)(F)O3
InChIInChI=1S/C18H17F5N6O2/c19-17(20,21)5-7-28-6-1-2-9(8-28)14-26-15-10-3-4-11-13(31-18(22,23)30-11)12(10)25-16(24)29(15)27-14/h3-4,9H,1-2,5-8H2,(H2,24,25)/t9-/m0/s1
InChIKeyDEFWYCPHRXWTIF-VIFPVBQESA-N
MW444.36 g/mol
LogP3.31
Rot. Bonds3

About 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine

12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine (PubChem CID 155926718) has the molecular formula C18H17F5N6O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine.

Molecular Properties

Compound Name12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine
PubChem CID155926718
Molecular FormulaC18H17F5N6O2
Molecular Weight444.36 g/mol
Exact Mass444.13
IUPAC Name12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine
SMILESNc1nc2c3c(ccc2c2nc([C@H]4CCCN(CCC(F)(F)F)C4)nn12)OC(F)(F)O3
InChIInChI=1S/C18H17F5N6O2/c19-17(20,21)5-7-28-6-1-2-9(8-28)14-26-15-10-3-4-11-13(31-18(22,23)30-11)12(10)25-16(24)29(15)27-14/h3-4,9H,1-2,5-8H2,(H2,24,25)/t9-/m0/s1
InChIKeyDEFWYCPHRXWTIF-VIFPVBQESA-N
XLogP3.31
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine?
The IUPAC name of 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine (CID 155926718) is 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine.
What is the SMILES notation for 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine?
The canonical SMILES for 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine is Nc1nc2c3c(ccc2c2nc([C@H]4CCCN(CCC(F)(F)F)C4)nn12)OC(F)(F)O3.
What is the InChIKey of 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine?
The InChIKey is DEFWYCPHRXWTIF-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17F5N6O2/c19-17(20,21)5-7-28-6-1-2-9(8-28)14-26-15-10-3-4-11-13(31-18(22,23)30-11)12(10)25-16(24)29(15)27-14/h3-4,9H,1-2,5-8H2,(H2,24,25)/t9-/m0/s1.
What are the key properties of 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine?
12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine has a molecular weight of 444.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-4-[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]-11,13-dioxa-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2,4,7,10(14),15-hexaen-7-amine is sourced from PubChem (CID 155926718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).