tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate

C18H22F3N3O2 — CID 160905501

IUPACtert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C2=Nc3ccc(F)cc3C2)CCC1(F)F
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)23-14-10-24(7-6-18(14,20)21)15-9-11-8-12(19)4-5-13(11)22-15/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeySQBYDFLBDFRXEN-CQSZACIVSA-N
MW369.39 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate (PubChem CID 160905501) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate
PubChem CID160905501
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Nametert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C2=Nc3ccc(F)cc3C2)CCC1(F)F
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)23-14-10-24(7-6-18(14,20)21)15-9-11-8-12(19)4-5-13(11)22-15/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeySQBYDFLBDFRXEN-CQSZACIVSA-N
XLogP3.65
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate (CID 160905501) is tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(C2=Nc3ccc(F)cc3C2)CCC1(F)F.
What is the InChIKey of tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate?
The InChIKey is SQBYDFLBDFRXEN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-17(2,3)26-16(25)23-14-10-24(7-6-18(14,20)21)15-9-11-8-12(19)4-5-13(11)22-15/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,23,25)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate has a molecular weight of 369.39 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-4,4-difluoro-1-(5-fluoro-3H-indol-2-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 160905501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).