12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C27H30F2N6O — CID 70942305

IUPAC12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCNCC1
InChIInChI=1S/C27H30F2N6O/c28-27(29)7-11-35(12-8-27)16-17-1-3-18(4-2-17)19-13-21-23-22(34-26(21)33-14-19)15-32-25(30)24(23)36-20-5-9-31-10-6-20/h1-4,13-15,20,31H,5-12,16H2,(H2,30,32)(H,33,34)
InChIKeyKWSNSPRQHGILDL-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.72
Rot. Bonds5

About 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942305) has the molecular formula C27H30F2N6O and a molecular weight of 492.57 g/mol. Its IUPAC name is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942305
Molecular FormulaC27H30F2N6O
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCNCC1
InChIInChI=1S/C27H30F2N6O/c28-27(29)7-11-35(12-8-27)16-17-1-3-18(4-2-17)19-13-21-23-22(34-26(21)33-14-19)15-32-25(30)24(23)36-20-5-9-31-10-6-20/h1-4,13-15,20,31H,5-12,16H2,(H2,30,32)(H,33,34)
InChIKeyKWSNSPRQHGILDL-UHFFFAOYSA-N
XLogP4.72
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942305) is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is Nc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(F)(F)CC5)cc4)cc3c2c1OC1CCNCC1.
What is the InChIKey of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is KWSNSPRQHGILDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O/c28-27(29)7-11-35(12-8-27)16-17-1-3-18(4-2-17)19-13-21-23-22(34-26(21)33-14-19)15-32-25(30)24(23)36-20-5-9-31-10-6-20/h1-4,13-15,20,31H,5-12,16H2,(H2,30,32)(H,33,34).
What are the key properties of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 492.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).