4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide

C19H22F3N3O4S — CID 3238021

IUPAC4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1
InChIInChI=1S/C19H22F3N3O4S/c1-12(2)23-17(26)9-6-10-30(27,28)18-24-14(11-16(25-18)19(20,21)22)13-7-4-5-8-15(13)29-3/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,23,26)
InChIKeyVGXHWOGTLVRELN-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.25
Rot. Bonds8

About 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide

4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide (PubChem CID 3238021) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide
PubChem CID3238021
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1
InChIInChI=1S/C19H22F3N3O4S/c1-12(2)23-17(26)9-6-10-30(27,28)18-24-14(11-16(25-18)19(20,21)22)13-7-4-5-8-15(13)29-3/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,23,26)
InChIKeyVGXHWOGTLVRELN-UHFFFAOYSA-N
XLogP3.25
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide?
The IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide (CID 3238021) is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide?
The InChIKey is VGXHWOGTLVRELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-12(2)23-17(26)9-6-10-30(27,28)18-24-14(11-16(25-18)19(20,21)22)13-7-4-5-8-15(13)29-3/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,23,26).
What are the key properties of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide?
4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide has a molecular weight of 445.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 3238021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).