tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate

C31H37ClF3N7O5S — CID 169172364

IUPACtert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cn2)cc1
InChIInChI=1S/C31H37ClF3N7O5S/c1-30(2,3)47-29(44)37-12-4-11-36-19-21-5-7-22(8-6-21)28(43)40-26-10-9-24(20-38-26)48(45,46)42-15-13-41(14-16-42)27-18-23(31(33,34)35)17-25(32)39-27/h5-10,17-18,20,36H,4,11-16,19H2,1-3H3,(H,37,44)(H,38,40,43)
InChIKeyGQTZPADEAMLVDF-UHFFFAOYSA-N
MW712.19 g/mol
LogP4.92
Rot. Bonds11

About tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate

tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate (PubChem CID 169172364) has the molecular formula C31H37ClF3N7O5S and a molecular weight of 712.19 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate
PubChem CID169172364
Molecular FormulaC31H37ClF3N7O5S
Molecular Weight712.19 g/mol
Exact Mass711.22
IUPAC Nametert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cn2)cc1
InChIInChI=1S/C31H37ClF3N7O5S/c1-30(2,3)47-29(44)37-12-4-11-36-19-21-5-7-22(8-6-21)28(43)40-26-10-9-24(20-38-26)48(45,46)42-15-13-41(14-16-42)27-18-23(31(33,34)35)17-25(32)39-27/h5-10,17-18,20,36H,4,11-16,19H2,1-3H3,(H,37,44)(H,38,40,43)
InChIKeyGQTZPADEAMLVDF-UHFFFAOYSA-N
XLogP4.92
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.19
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
CID 169172338
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide
CID 169172427
3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172276
5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
CID 169172410
tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 169172378
3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172333
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-piperazin-1-ylacetamide
CID 169172377
tert-butyl N-[[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
CID 17476260
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-piperazin-1-ylbenzamide
CID 169172461
4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172477
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
tert-butyl N-[5-[(3S)-4-[3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 149433294

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate (CID 169172364) is tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cn2)cc1.
What is the InChIKey of tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate?
The InChIKey is GQTZPADEAMLVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF3N7O5S/c1-30(2,3)47-29(44)37-12-4-11-36-19-21-5-7-22(8-6-21)28(43)40-26-10-9-24(20-38-26)48(45,46)42-15-13-41(14-16-42)27-18-23(31(33,34)35)17-25(32)39-27/h5-10,17-18,20,36H,4,11-16,19H2,1-3H3,(H,37,44)(H,38,40,43).
What are the key properties of tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate?
tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate has a molecular weight of 712.19 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 169172364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).