N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide

C30H25F4N3O3S — CID 171778327

IUPACN-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(C(F)(F)F)c2)cc1)C1CC1c1ccncc1
InChIInChI=1S/C30H25F4N3O3S/c31-24-6-4-20(5-7-24)18-37(19-21-2-1-3-23(16-21)30(32,33)34)41(39,40)26-10-8-25(9-11-26)36-29(38)28-17-27(28)22-12-14-35-15-13-22/h1-16,27-28H,17-19H2,(H,36,38)
InChIKeyPVKOLIMFPPNJBA-UHFFFAOYSA-N
MW583.61 g/mol
LogP6.37
Rot. Bonds9

About N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide

N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide (PubChem CID 171778327) has the molecular formula C30H25F4N3O3S and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
PubChem CID171778327
Molecular FormulaC30H25F4N3O3S
Molecular Weight583.61 g/mol
Exact Mass583.16
IUPAC NameN-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(C(F)(F)F)c2)cc1)C1CC1c1ccncc1
InChIInChI=1S/C30H25F4N3O3S/c31-24-6-4-20(5-7-24)18-37(19-21-2-1-3-23(16-21)30(32,33)34)41(39,40)26-10-8-25(9-11-26)36-29(38)28-17-27(28)22-12-14-35-15-13-22/h1-16,27-28H,17-19H2,(H,36,38)
InChIKeyPVKOLIMFPPNJBA-UHFFFAOYSA-N
XLogP6.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide (CID 171778327) is N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide is O=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(C(F)(F)F)c2)cc1)C1CC1c1ccncc1.
What is the InChIKey of N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?
The InChIKey is PVKOLIMFPPNJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O3S/c31-24-6-4-20(5-7-24)18-37(19-21-2-1-3-23(16-21)30(32,33)34)41(39,40)26-10-8-25(9-11-26)36-29(38)28-17-27(28)22-12-14-35-15-13-22/h1-16,27-28H,17-19H2,(H,36,38).
What are the key properties of N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?
N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide has a molecular weight of 583.61 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 171778327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).