N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide

C25H26F3N5O4S — CID 158193213

IUPACN-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(CS(=O)(=O)C4CC4)n3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C25H26F3N5O4S/c1-3-19(20-9-10-30-22(31-20)14-38(35,36)16-6-7-16)33-24(34)17-8-5-15(11-18(17)25(26,27)28)21-12-29-13-23(32-21)37-4-2/h5,8-13,16,19H,3-4,6-7,14H2,1-2H3,(H,33,34)
InChIKeyGAADWHBXHUKGPQ-UHFFFAOYSA-N
MW549.58 g/mol
LogP4.31
Rot. Bonds10

About N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide

N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 158193213) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide
PubChem CID158193213
Molecular FormulaC25H26F3N5O4S
Molecular Weight549.58 g/mol
Exact Mass549.17
IUPAC NameN-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide
SMILESCCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(CS(=O)(=O)C4CC4)n3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C25H26F3N5O4S/c1-3-19(20-9-10-30-22(31-20)14-38(35,36)16-6-7-16)33-24(34)17-8-5-15(11-18(17)25(26,27)28)21-12-29-13-23(32-21)37-4-2/h5,8-13,16,19H,3-4,6-7,14H2,1-2H3,(H,33,34)
InChIKeyGAADWHBXHUKGPQ-UHFFFAOYSA-N
XLogP4.31
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide (CID 158193213) is N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide is CCOc1cncc(-c2ccc(C(=O)NC(CC)c3ccnc(CS(=O)(=O)C4CC4)n3)c(C(F)(F)F)c2)n1.
What is the InChIKey of N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is GAADWHBXHUKGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4S/c1-3-19(20-9-10-30-22(31-20)14-38(35,36)16-6-7-16)33-24(34)17-8-5-15(11-18(17)25(26,27)28)21-12-29-13-23(32-21)37-4-2/h5,8-13,16,19H,3-4,6-7,14H2,1-2H3,(H,33,34).
What are the key properties of N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide?
N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 549.58 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]propyl]-4-(6-ethoxypyrazin-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 158193213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).