2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide

C22H21F4N5O3S — CID 152500555

IUPAC2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H21F4N5O3S/c1-14(2)31(35(33,34)18-5-3-4-16(23)8-18)12-21(32)28-11-17-9-19(30-13-29-17)15-6-7-20(27-10-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)
InChIKeyYDJIICNVEGHPRQ-UHFFFAOYSA-N
MW511.50 g/mol
LogP3.41
Rot. Bonds8

About 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide

2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 152500555) has the molecular formula C22H21F4N5O3S and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
PubChem CID152500555
Molecular FormulaC22H21F4N5O3S
Molecular Weight511.50 g/mol
Exact Mass511.13
IUPAC Name2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
SMILESCC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H21F4N5O3S/c1-14(2)31(35(33,34)18-5-3-4-16(23)8-18)12-21(32)28-11-17-9-19(30-13-29-17)15-6-7-20(27-10-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)
InChIKeyYDJIICNVEGHPRQ-UHFFFAOYSA-N
XLogP3.41
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide (CID 152500555) is 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide is CC(C)N(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is YDJIICNVEGHPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O3S/c1-14(2)31(35(33,34)18-5-3-4-16(23)8-18)12-21(32)28-11-17-9-19(30-13-29-17)15-6-7-20(27-10-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,32).
What are the key properties of 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide?
2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 511.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 152500555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).