tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate

C31H32F3N5O5S — CID 118727926

IUPACtert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NS(=O)(=O)NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C31H32F3N5O5S/c1-30(2,3)44-29(41)38-45(42,43)37-24-13-16-26(17-14-24)39-27(19-25(36-39)15-18-28(40)35-4)22-7-5-20(6-8-22)21-9-11-23(12-10-21)31(32,33)34/h5-14,16-17,19,37H,15,18H2,1-4H3,(H,35,40)(H,38,41)
InChIKeyIUWVNHJERJUNTI-UHFFFAOYSA-N
MW643.69 g/mol
LogP6.09
Rot. Bonds9

About tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate

tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate (PubChem CID 118727926) has the molecular formula C31H32F3N5O5S and a molecular weight of 643.69 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate
PubChem CID118727926
Molecular FormulaC31H32F3N5O5S
Molecular Weight643.69 g/mol
Exact Mass643.21
IUPAC Nametert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NS(=O)(=O)NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C31H32F3N5O5S/c1-30(2,3)44-29(41)38-45(42,43)37-24-13-16-26(17-14-24)39-27(19-25(36-39)15-18-28(40)35-4)22-7-5-20(6-8-22)21-9-11-23(12-10-21)31(32,33)34/h5-14,16-17,19,37H,15,18H2,1-4H3,(H,35,40)(H,38,41)
InChIKeyIUWVNHJERJUNTI-UHFFFAOYSA-N
XLogP6.09
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Ilk-IN-1
CID 51051074
N-(4-{3-[2-(methylcarbamoyl)ethyl]-5-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]-1H-pyrazol-1-yl}phenyl)prop-2-ynamide
CID 139593556
4-amino-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]benzamide
CID 118366026
N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
CID 54577250
3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118366027
Ilk-IN-2
CID 118986645
1-[4-(3-aminopropanoylamino)phenyl]-N-methyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 54576816
1-[4-(3-aminopropanoylamino)phenyl]-N-ethyl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 54577029
1-[4-(3-aminopropanoylamino)phenyl]-N-propan-2-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 54577030
3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 54577031
3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-ethylpropanamide
CID 54577032
3-[1-[4-(3-aminopropanoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-propan-2-ylpropanamide
CID 54577248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate (CID 118727926) is tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NS(=O)(=O)NC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate?
The InChIKey is IUWVNHJERJUNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O5S/c1-30(2,3)44-29(41)38-45(42,43)37-24-13-16-26(17-14-24)39-27(19-25(36-39)15-18-28(40)35-4)22-7-5-20(6-8-22)21-9-11-23(12-10-21)31(32,33)34/h5-14,16-17,19,37H,15,18H2,1-4H3,(H,35,40)(H,38,41).
What are the key properties of tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate?
tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate has a molecular weight of 643.69 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]sulfamoyl]carbamate is sourced from PubChem (CID 118727926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).