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

C23H21F5N4O2S — CID 134300348

IUPAC2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F5N4O2S/c1-14(2)32(35(34)18-6-4-17(24)5-7-18)13-21(33)29-10-15-3-8-20(25)19(9-15)16-11-30-22(31-12-16)23(26,27)28/h3-9,11-12,14H,10,13H2,1-2H3,(H,29,33)
InChIKeyANMMESIOZLDWTN-UHFFFAOYSA-N
MW512.50 g/mol
LogP4.49
Rot. Bonds8

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

2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide (PubChem CID 134300348) has the molecular formula C23H21F5N4O2S and a molecular weight of 512.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide
PubChem CID134300348
Molecular FormulaC23H21F5N4O2S
Molecular Weight512.50 g/mol
Exact Mass512.13
IUPAC Name2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1ccc(F)c(-c2cnc(C(F)(F)F)nc2)c1)S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F5N4O2S/c1-14(2)32(35(34)18-6-4-17(24)5-7-18)13-21(33)29-10-15-3-8-20(25)19(9-15)16-11-30-22(31-12-16)23(26,27)28/h3-9,11-12,14H,10,13H2,1-2H3,(H,29,33)
InChIKeyANMMESIOZLDWTN-UHFFFAOYSA-N
XLogP4.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 54.49
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-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide (CID 134300348) is 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide is CC(C)N(CC(=O)NCc1ccc(F)c(-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-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide?
The InChIKey is ANMMESIOZLDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O2S/c1-14(2)32(35(34)18-6-4-17(24)5-7-18)13-21(33)29-10-15-3-8-20(25)19(9-15)16-11-30-22(31-12-16)23(26,27)28/h3-9,11-12,14H,10,13H2,1-2H3,(H,29,33).
What are the key properties of 2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide?
2-[(4-fluorophenyl)sulfinyl-propan-2-ylamino]-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide has a molecular weight of 512.50 g/mol, XLogP of 4.49, 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-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 134300348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).