tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate

C25H36FN3O2S — CID 68970759

IUPACtert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate
SMILESC[C@H](CCNC(=O)OC(C)(C)C)N1CCC(N(Cc2ccsc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H36FN3O2S/c1-19(9-13-27-24(30)31-25(2,3)4)28-14-10-23(11-15-28)29(17-20-12-16-32-18-20)22-7-5-21(26)6-8-22/h5-8,12,16,18-19,23H,9-11,13-15,17H2,1-4H3,(H,27,30)/t19-/m1/s1
InChIKeyJTHNEVMPYISHSK-LJQANCHMSA-N
MW461.65 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate

tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate (PubChem CID 68970759) has the molecular formula C25H36FN3O2S and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate
PubChem CID68970759
Molecular FormulaC25H36FN3O2S
Molecular Weight461.65 g/mol
Exact Mass461.25
IUPAC Nametert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate
SMILESC[C@H](CCNC(=O)OC(C)(C)C)N1CCC(N(Cc2ccsc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H36FN3O2S/c1-19(9-13-27-24(30)31-25(2,3)4)28-14-10-23(11-15-28)29(17-20-12-16-32-18-20)22-7-5-21(26)6-8-22/h5-8,12,16,18-19,23H,9-11,13-15,17H2,1-4H3,(H,27,30)/t19-/m1/s1
InChIKeyJTHNEVMPYISHSK-LJQANCHMSA-N
XLogP5.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate (CID 68970759) is tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate is C[C@H](CCNC(=O)OC(C)(C)C)N1CCC(N(Cc2ccsc2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate?
The InChIKey is JTHNEVMPYISHSK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H36FN3O2S/c1-19(9-13-27-24(30)31-25(2,3)4)28-14-10-23(11-15-28)29(17-20-12-16-32-18-20)22-7-5-21(26)6-8-22/h5-8,12,16,18-19,23H,9-11,13-15,17H2,1-4H3,(H,27,30)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate?
tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate is sourced from PubChem (CID 68970759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).