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

C34H51F5N4O5S — CID 59780699

IUPACtert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-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(=O)(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C34H51F5N4O5S/c1-5-43(31(44)20-24-6-16-41(17-7-24)32(45)48-33(2,3)4)29-10-13-40(14-11-29)15-12-30(26-21-27(35)23-28(36)22-26)25-8-18-42(19-9-25)49(46,47)34(37,38)39/h21-25,29-30H,5-20H2,1-4H3/t30-/m1/s1
InChIKeyRTUMSLTTZPCQGL-SSEXGKCCSA-N
MW722.86 g/mol
LogP6.35
Rot. Bonds10

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

tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 59780699) has the molecular formula C34H51F5N4O5S and a molecular weight of 722.86 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-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-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID59780699
Molecular FormulaC34H51F5N4O5S
Molecular Weight722.86 g/mol
Exact Mass722.35
IUPAC Nametert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-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(=O)(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C34H51F5N4O5S/c1-5-43(31(44)20-24-6-16-41(17-7-24)32(45)48-33(2,3)4)29-10-13-40(14-11-29)15-12-30(26-21-27(35)23-28(36)22-26)25-8-18-42(19-9-25)49(46,47)34(37,38)39/h21-25,29-30H,5-20H2,1-4H3/t30-/m1/s1
InChIKeyRTUMSLTTZPCQGL-SSEXGKCCSA-N
XLogP6.35
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-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-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate (CID 59780699) is tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-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-(trifluoromethylsulfonyl)piperidin-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-(trifluoromethylsulfonyl)piperidin-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(=O)(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is RTUMSLTTZPCQGL-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H51F5N4O5S/c1-5-43(31(44)20-24-6-16-41(17-7-24)32(45)48-33(2,3)4)29-10-13-40(14-11-29)15-12-30(26-21-27(35)23-28(36)22-26)25-8-18-42(19-9-25)49(46,47)34(37,38)39/h21-25,29-30H,5-20H2,1-4H3/t30-/m1/s1.
What are the key properties of tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[1-[(3R)-3-(3,5-difluorophenyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 722.86 g/mol, XLogP of 6.35, 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-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]-ethylamino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59780699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).