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

C28H29ClF3N5O5S — CID 169172338

IUPACtert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cc2)c1
InChIInChI=1S/C28H29ClF3N5O5S/c1-27(2,3)42-26(39)34-21-6-4-5-18(15-21)25(38)33-20-7-9-22(10-8-20)43(40,41)37-13-11-36(12-14-37)24-17-19(28(30,31)32)16-23(29)35-24/h4-10,15-17H,11-14H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyPZFBMSDILIOSHI-UHFFFAOYSA-N
MW640.08 g/mol
LogP5.86
Rot. Bonds6

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

tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate (PubChem CID 169172338) has the molecular formula C28H29ClF3N5O5S and a molecular weight of 640.08 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
PubChem CID169172338
Molecular FormulaC28H29ClF3N5O5S
Molecular Weight640.08 g/mol
Exact Mass639.15
IUPAC Nametert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cc2)c1
InChIInChI=1S/C28H29ClF3N5O5S/c1-27(2,3)42-26(39)34-21-6-4-5-18(15-21)25(38)33-20-7-9-22(10-8-20)43(40,41)37-13-11-36(12-14-37)24-17-19(28(30,31)32)16-23(29)35-24/h4-10,15-17H,11-14H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyPZFBMSDILIOSHI-UHFFFAOYSA-N
XLogP5.86
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.08
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-piperazin-1-ylbenzamide
CID 169172461
3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172333
3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172276
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide
CID 169172427
5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
CID 169172410
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
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-piperazin-1-ylacetamide
CID 169172377
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate
CID 46612905
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate (CID 169172338) is tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate?
The InChIKey is PZFBMSDILIOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O5S/c1-27(2,3)42-26(39)34-21-6-4-5-18(15-21)25(38)33-20-7-9-22(10-8-20)43(40,41)37-13-11-36(12-14-37)24-17-19(28(30,31)32)16-23(29)35-24/h4-10,15-17H,11-14H2,1-3H3,(H,33,38)(H,34,39).
What are the key properties of tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate has a molecular weight of 640.08 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 169172338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).