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

C34H54F2N4O5S — CID 59780690

IUPACtert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCCN(C(=O)CC1CCN(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/C34H54F2N4O5S/c1-6-40(32(41)21-25-7-17-38(18-8-25)33(42)45-34(2,3)4)30-11-14-37(15-12-30)16-13-31(27-22-28(35)24-29(36)23-27)26-9-19-39(20-10-26)46(5,43)44/h22-26,30-31H,6-21H2,1-5H3/t31-/m1/s1
InChIKeyIBWINVXJXJIVOH-WJOKGBTCSA-N
MW668.89 g/mol
LogP5.46
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]piperidine-1-carboxylate

tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 59780690) has the molecular formula C34H54F2N4O5S and a molecular weight of 668.89 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]piperidine-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]piperidine-1-carboxylate
PubChem CID59780690
Molecular FormulaC34H54F2N4O5S
Molecular Weight668.89 g/mol
Exact Mass668.38
IUPAC Nametert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCCN(C(=O)CC1CCN(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/C34H54F2N4O5S/c1-6-40(32(41)21-25-7-17-38(18-8-25)33(42)45-34(2,3)4)30-11-14-37(15-12-30)16-13-31(27-22-28(35)24-29(36)23-27)26-9-19-39(20-10-26)46(5,43)44/h22-26,30-31H,6-21H2,1-5H3/t31-/m1/s1
InChIKeyIBWINVXJXJIVOH-WJOKGBTCSA-N
XLogP5.46
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 11556528
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
tert-butyl 4-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]piperidine-1-carboxylate
CID 11692770
tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 59780689
tert-butyl 2-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 59780693
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-3-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 59780695
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 59780696
tert-butyl 4-{2-[[1-((3R)-3-(3,5-difluorophenyl)-3-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}propyl)piperidin-4-yl](ethyl)amino]-2-oxoethyl}piperidine-1-carboxylate
CID 59780699
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)-N-propylacetamide
CID 59780701
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-piperidin-4-ylacetamide
CID 59780704
tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 59780706
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-methyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 59780707

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]piperidine-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]piperidine-1-carboxylate (CID 59780690) is tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-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]piperidine-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]piperidine-1-carboxylate is CCN(C(=O)CC1CCN(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]piperidine-1-carboxylate?
The InChIKey is IBWINVXJXJIVOH-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H54F2N4O5S/c1-6-40(32(41)21-25-7-17-38(18-8-25)33(42)45-34(2,3)4)30-11-14-37(15-12-30)16-13-31(27-22-28(35)24-29(36)23-27)26-9-19-39(20-10-26)46(5,43)44/h22-26,30-31H,6-21H2,1-5H3/t31-/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]piperidine-1-carboxylate?
tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 668.89 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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]piperidine-1-carboxylate is sourced from PubChem (CID 59780690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).