4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide

C26H45F2N7O2 — CID 138645316

IUPAC4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide
SMILESCC1C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N(C)C)CC2)C(N)NC2CC=C(F)CN1C2(C)C
InChIInChI=1S/C26H45F2N7O2/c1-15-21(23(29)32-20-7-6-17(27)14-35(15)26(20,2)3)24(36)31-19-13-30-12-18(28)22(19)34-10-8-16(9-11-34)25(37)33(4)5/h6,15-16,18-23,30,32H,7-14,29H2,1-5H3,(H,31,36)
InChIKeyQPVLEOQNOJAOGV-UHFFFAOYSA-N
MW525.69 g/mol
LogP0.18
Rot. Bonds4

About 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide

4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide (PubChem CID 138645316) has the molecular formula C26H45F2N7O2 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide
PubChem CID138645316
Molecular FormulaC26H45F2N7O2
Molecular Weight525.69 g/mol
Exact Mass525.36
IUPAC Name4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide
SMILESCC1C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N(C)C)CC2)C(N)NC2CC=C(F)CN1C2(C)C
InChIInChI=1S/C26H45F2N7O2/c1-15-21(23(29)32-20-7-6-17(27)14-35(15)26(20,2)3)24(36)31-19-13-30-12-18(28)22(19)34-10-8-16(9-11-34)25(37)33(4)5/h6,15-16,18-23,30,32H,7-14,29H2,1-5H3,(H,31,36)
InChIKeyQPVLEOQNOJAOGV-UHFFFAOYSA-N
XLogP0.18
TPSA105.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide?
The IUPAC name of 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide (CID 138645316) is 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide is CC1C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N(C)C)CC2)C(N)NC2CC=C(F)CN1C2(C)C.
What is the InChIKey of 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide?
The InChIKey is QPVLEOQNOJAOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45F2N7O2/c1-15-21(23(29)32-20-7-6-17(27)14-35(15)26(20,2)3)24(36)31-19-13-30-12-18(28)22(19)34-10-8-16(9-11-34)25(37)33(4)5/h6,15-16,18-23,30,32H,7-14,29H2,1-5H3,(H,31,36).
What are the key properties of 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide?
4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-fluoro-2,11,11-trimethyl-1,5-diazabicyclo[4.4.1]undec-8-ene-3-carboxamide is sourced from PubChem (CID 138645316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).