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

C32H51F2N5O5S — CID 59780706

IUPACtert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-methylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCN(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/C32H51F2N5O5S/c1-32(2,3)44-31(41)38-18-16-37(17-19-38)23-30(40)35(4)28-8-11-36(12-9-28)13-10-29(25-20-26(33)22-27(34)21-25)24-6-14-39(15-7-24)45(5,42)43/h20-22,24,28-29H,6-19,23H2,1-5H3/t29-/m1/s1
InChIKeyDQPOWCAGVCNTCQ-GDLZYMKVSA-N
MW655.85 g/mol
LogP3.59
Rot. Bonds9

About 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

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 (PubChem CID 59780706) has the molecular formula C32H51F2N5O5S and a molecular weight of 655.85 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]-methylamino]-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]-methylamino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID59780706
Molecular FormulaC32H51F2N5O5S
Molecular Weight655.85 g/mol
Exact Mass655.36
IUPAC Nametert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-methylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCN(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/C32H51F2N5O5S/c1-32(2,3)44-31(41)38-18-16-37(17-19-38)23-30(40)35(4)28-8-11-36(12-9-28)13-10-29(25-20-26(33)22-27(34)21-25)24-6-14-39(15-7-24)45(5,42)43/h20-22,24,28-29H,6-19,23H2,1-5H3/t29-/m1/s1
InChIKeyDQPOWCAGVCNTCQ-GDLZYMKVSA-N
XLogP3.59
TPSA93.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.85
LogP ≤ 53.59
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]-methylamino]-2-oxoethyl]piperazine-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-[(3S)-4-[(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 58723515
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 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
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-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]-methylamino]-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]-methylamino]-2-oxoethyl]piperazine-1-carboxylate (CID 59780706) is 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.
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]-methylamino]-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]-methylamino]-2-oxoethyl]piperazine-1-carboxylate is CN(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]-methylamino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is DQPOWCAGVCNTCQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H51F2N5O5S/c1-32(2,3)44-31(41)38-18-16-37(17-19-38)23-30(40)35(4)28-8-11-36(12-9-28)13-10-29(25-20-26(33)22-27(34)21-25)24-6-14-39(15-7-24)45(5,42)43/h20-22,24,28-29H,6-19,23H2,1-5H3/t29-/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]-methylamino]-2-oxoethyl]piperazine-1-carboxylate?
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 has a molecular weight of 655.85 g/mol, XLogP of 3.59, 9 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]-methylamino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 59780706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).