tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate

C33H53F2N5O5S — CID 11607154

IUPACtert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C33H53F2N5O5S/c1-6-40(31(41)24-37-17-19-38(20-18-37)32(42)45-33(2,3)4)29-9-12-36(13-10-29)14-11-30(26-21-27(34)23-28(35)22-26)25-7-15-39(16-8-25)46(5,43)44/h21-23,25,29-30H,6-20,24H2,1-5H3/t30-/m1/s1
InChIKeyMDKZZWAXZBBBGP-SSEXGKCCSA-N
MW669.88 g/mol
LogP3.98
Rot. Bonds10

About tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 11607154) has the molecular formula C33H53F2N5O5S and a molecular weight of 669.88 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID11607154
Molecular FormulaC33H53F2N5O5S
Molecular Weight669.88 g/mol
Exact Mass669.37
IUPAC Nametert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C33H53F2N5O5S/c1-6-40(31(41)24-37-17-19-38(20-18-37)32(42)45-33(2,3)4)29-9-12-36(13-10-29)14-11-30(26-21-27(34)23-28(35)22-26)25-7-15-39(16-8-25)46(5,43)44/h21-23,25,29-30H,6-20,24H2,1-5H3/t30-/m1/s1
InChIKeyMDKZZWAXZBBBGP-SSEXGKCCSA-N
XLogP3.98
TPSA93.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.88
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate (CID 11607154) is tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate is CCN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is MDKZZWAXZBBBGP-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H53F2N5O5S/c1-6-40(31(41)24-37-17-19-38(20-18-37)32(42)45-33(2,3)4)29-9-12-36(13-10-29)14-11-30(26-21-27(34)23-28(35)22-26)25-7-15-39(16-8-25)46(5,43)44/h21-23,25,29-30H,6-20,24H2,1-5H3/t30-/m1/s1.
What are the key properties of tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 669.88 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11607154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).