tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate

C27H29F4N5O5S — CID 89455636

IUPACtert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)c(F)c2)c1
InChIInChI=1S/C27H29F4N5O5S/c1-16-6-5-7-17(12-16)23-19(9-11-22(35-23)27(29,30)31)14-32-24(37)34-20-10-8-18(21(28)13-20)15-33-42(39,40)36-25(38)41-26(2,3)4/h5-13,33H,14-15H2,1-4H3,(H,36,38)(H2,32,34,37)
InChIKeyJSZWGLQDQANUJK-UHFFFAOYSA-N
MW611.62 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate

tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate (PubChem CID 89455636) has the molecular formula C27H29F4N5O5S and a molecular weight of 611.62 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
PubChem CID89455636
Molecular FormulaC27H29F4N5O5S
Molecular Weight611.62 g/mol
Exact Mass611.18
IUPAC Nametert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
SMILESCc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)c(F)c2)c1
InChIInChI=1S/C27H29F4N5O5S/c1-16-6-5-7-17(12-16)23-19(9-11-22(35-23)27(29,30)31)14-32-24(37)34-20-10-8-18(21(28)13-20)15-33-42(39,40)36-25(38)41-26(2,3)4/h5-13,33H,14-15H2,1-4H3,(H,36,38)(H2,32,34,37)
InChIKeyJSZWGLQDQANUJK-UHFFFAOYSA-N
XLogP5.40
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate
CID 86679947
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816617
tert-butyl N-[(4-amino-2-fluorophenyl)methylsulfamoyl]carbamate
CID 86680228
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
ethyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3733924
(2R)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455477
1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3692964
1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate (CID 89455636) is tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate is Cc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(=O)(=O)NC(=O)OC(C)(C)C)c(F)c2)c1.
What is the InChIKey of tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate?
The InChIKey is JSZWGLQDQANUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O5S/c1-16-6-5-7-17(12-16)23-19(9-11-22(35-23)27(29,30)31)14-32-24(37)34-20-10-8-18(21(28)13-20)15-33-42(39,40)36-25(38)41-26(2,3)4/h5-13,33H,14-15H2,1-4H3,(H,36,38)(H2,32,34,37).
What are the key properties of tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate?
tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate has a molecular weight of 611.62 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-4-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methylcarbamoylamino]phenyl]methylsulfamoyl]carbamate is sourced from PubChem (CID 89455636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).