2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide

C24H23F4N3O2S — CID 123407549

IUPAC2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1cncc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N3O2S/c1-16(2)31(34(33)22-9-7-21(25)8-10-22)15-23(32)30-13-17-11-19(14-29-12-17)18-3-5-20(6-4-18)24(26,27)28/h3-12,14,16H,13,15H2,1-2H3,(H,30,32)
InChIKeyOOXJSUOJWLRPDT-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.96
Rot. Bonds8

About 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide

2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide (PubChem CID 123407549) has the molecular formula C24H23F4N3O2S and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
PubChem CID123407549
Molecular FormulaC24H23F4N3O2S
Molecular Weight493.53 g/mol
Exact Mass493.14
IUPAC Name2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1cncc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N3O2S/c1-16(2)31(34(33)22-9-7-21(25)8-10-22)15-23(32)30-13-17-11-19(14-29-12-17)18-3-5-20(6-4-18)24(26,27)28/h3-12,14,16H,13,15H2,1-2H3,(H,30,32)
InChIKeyOOXJSUOJWLRPDT-UHFFFAOYSA-N
XLogP4.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide (CID 123407549) is 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide is CC(C)N(CC(=O)NCc1cncc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
The InChIKey is OOXJSUOJWLRPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O2S/c1-16(2)31(34(33)22-9-7-21(25)8-10-22)15-23(32)30-13-17-11-19(14-29-12-17)18-3-5-20(6-4-18)24(26,27)28/h3-12,14,16H,13,15H2,1-2H3,(H,30,32).
What are the key properties of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide?
2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide has a molecular weight of 493.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 123407549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).