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

C23H22F4N4O2S — CID 123753988

IUPAC2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1)S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22F4N4O2S/c1-15(2)31(34(33)20-8-6-19(24)7-9-20)14-21(32)28-11-16-4-3-5-17(10-16)18-12-29-22(30-13-18)23(25,26)27/h3-10,12-13,15H,11,14H2,1-2H3,(H,28,32)
InChIKeyGSCPNKUZDJXYQK-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.35
Rot. Bonds8

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

2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide (PubChem CID 123753988) has the molecular formula C23H22F4N4O2S and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide
PubChem CID123753988
Molecular FormulaC23H22F4N4O2S
Molecular Weight494.51 g/mol
Exact Mass494.14
IUPAC Name2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1)S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22F4N4O2S/c1-15(2)31(34(33)20-8-6-19(24)7-9-20)14-21(32)28-11-16-4-3-5-17(10-16)18-12-29-22(30-13-18)23(25,26)27/h3-10,12-13,15H,11,14H2,1-2H3,(H,28,32)
InChIKeyGSCPNKUZDJXYQK-UHFFFAOYSA-N
XLogP4.35
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide (CID 123753988) is 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide is CC(C)N(CC(=O)NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1)S(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide?
The InChIKey is GSCPNKUZDJXYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2S/c1-15(2)31(34(33)20-8-6-19(24)7-9-20)14-21(32)28-11-16-4-3-5-17(10-16)18-12-29-22(30-13-18)23(25,26)27/h3-10,12-13,15H,11,14H2,1-2H3,(H,28,32).
What are the key properties of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide?
2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide has a molecular weight of 494.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 123753988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).