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

C29H33F3N6O — CID 70942413

IUPAC12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCN1CC[C@H](Oc2c(N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1
InChIInChI=1S/C29H33F3N6O/c1-2-37-10-7-24(22(30)17-37)39-26-25-21-13-20(14-35-28(21)36-23(25)15-34-27(26)33)19-5-3-18(4-6-19)16-38-11-8-29(31,32)9-12-38/h3-6,13-15,22,24H,2,7-12,16-17H2,1H3,(H2,33,34)(H,35,36)/t22-,24-/m0/s1
InChIKeyWMGFCODIDSJYSV-UPVQGACJSA-N
MW538.62 g/mol
LogP5.40
Rot. Bonds6

About 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942413) has the molecular formula C29H33F3N6O and a molecular weight of 538.62 g/mol. Its IUPAC name is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942413
Molecular FormulaC29H33F3N6O
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Name12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCN1CC[C@H](Oc2c(N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1
InChIInChI=1S/C29H33F3N6O/c1-2-37-10-7-24(22(30)17-37)39-26-25-21-13-20(14-35-28(21)36-23(25)15-34-27(26)33)19-5-3-18(4-6-19)16-38-11-8-29(31,32)9-12-38/h3-6,13-15,22,24H,2,7-12,16-17H2,1H3,(H2,33,34)(H,35,36)/t22-,24-/m0/s1
InChIKeyWMGFCODIDSJYSV-UPVQGACJSA-N
XLogP5.40
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942413) is 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is CCN1CC[C@H](Oc2c(N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(F)(F)CC6)cc5)cc4c23)[C@@H](F)C1.
What is the InChIKey of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is WMGFCODIDSJYSV-UPVQGACJSA-N. The full InChI is InChI=1S/C29H33F3N6O/c1-2-37-10-7-24(22(30)17-37)39-26-25-21-13-20(14-35-28(21)36-23(25)15-34-27(26)33)19-5-3-18(4-6-19)16-38-11-8-29(31,32)9-12-38/h3-6,13-15,22,24H,2,7-12,16-17H2,1H3,(H2,33,34)(H,35,36)/t22-,24-/m0/s1.
What are the key properties of 12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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 538.62 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 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-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-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 70942413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).