phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate

C32H34F3N3O3 — CID 67671515

IUPACphenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate
SMILESCCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(NC(=O)Oc4ccccc4)CC3)c21
InChIInChI=1S/C32H34F3N3O3/c1-2-3-18-38(21-32(33,34)35)30(39)29-26-13-8-7-12-24(26)25-14-9-15-27(28(25)29)37-19-16-22(17-20-37)36-31(40)41-23-10-5-4-6-11-23/h4-15,22,29H,2-3,16-21H2,1H3,(H,36,40)
InChIKeyPCUZNRYRPFOTBG-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.75
Rot. Bonds8

About phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate

phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate (PubChem CID 67671515) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate
PubChem CID67671515
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Namephenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate
SMILESCCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(NC(=O)Oc4ccccc4)CC3)c21
InChIInChI=1S/C32H34F3N3O3/c1-2-3-18-38(21-32(33,34)35)30(39)29-26-13-8-7-12-24(26)25-14-9-15-27(28(25)29)37-19-16-22(17-20-37)36-31(40)41-23-10-5-4-6-11-23/h4-15,22,29H,2-3,16-21H2,1H3,(H,36,40)
InChIKeyPCUZNRYRPFOTBG-UHFFFAOYSA-N
XLogP6.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate?
The IUPAC name of phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate (CID 67671515) is phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate?
The canonical SMILES for phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate is CCCCN(CC(F)(F)F)C(=O)C1c2ccccc2-c2cccc(N3CCC(NC(=O)Oc4ccccc4)CC3)c21.
What is the InChIKey of phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate?
The InChIKey is PCUZNRYRPFOTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-2-3-18-38(21-32(33,34)35)30(39)29-26-13-8-7-12-24(26)25-14-9-15-27(28(25)29)37-19-16-22(17-20-37)36-31(40)41-23-10-5-4-6-11-23/h4-15,22,29H,2-3,16-21H2,1H3,(H,36,40).
What are the key properties of phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate?
phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate has a molecular weight of 565.64 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-[9-[butyl(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-1-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67671515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).