1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C25H23F4N3O3S — CID 90390389

IUPAC1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESCCN(C1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)cc3)ccn2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F4N3O3S/c1-2-32(36(34,35)22-9-7-20(26)8-10-22)24(12-13-24)23(33)31-16-21-15-18(11-14-30-21)17-3-5-19(6-4-17)25(27,28)29/h3-11,14-15H,2,12-13,16H2,1H3,(H,31,33)
InChIKeyWTIAMHKUQSKCDO-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.77
Rot. Bonds8

About 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 90390389) has the molecular formula C25H23F4N3O3S and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
PubChem CID90390389
Molecular FormulaC25H23F4N3O3S
Molecular Weight521.54 g/mol
Exact Mass521.14
IUPAC Name1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESCCN(C1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)cc3)ccn2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F4N3O3S/c1-2-32(36(34,35)22-9-7-20(26)8-10-22)24(12-13-24)23(33)31-16-21-15-18(11-14-30-21)17-3-5-19(6-4-17)25(27,28)29/h3-11,14-15H,2,12-13,16H2,1H3,(H,31,33)
InChIKeyWTIAMHKUQSKCDO-UHFFFAOYSA-N
XLogP4.77
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 90390389) is 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is CCN(C1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)cc3)ccn2)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is WTIAMHKUQSKCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3S/c1-2-32(36(34,35)22-9-7-20(26)8-10-22)24(12-13-24)23(33)31-16-21-15-18(11-14-30-21)17-3-5-19(6-4-17)25(27,28)29/h3-11,14-15H,2,12-13,16H2,1H3,(H,31,33).
What are the key properties of 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90390389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).