2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide

C27H29F3N4O4S — CID 146298002

IUPAC2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC)nc2)cc1
InChIInChI=1S/C27H29F3N4O4S/c1-3-39(36,37)24-10-4-18(5-11-24)12-25(35)33-22-14-31-26(32-15-22)34-16-20(13-23(34)17-38-2)19-6-8-21(9-7-19)27(28,29)30/h4-11,14-15,20,23H,3,12-13,16-17H2,1-2H3,(H,33,35)/t20?,23-/m0/s1
InChIKeyLCHYNPDUHXLJHV-AKRCKQFNSA-N
MW562.61 g/mol
LogP4.48
Rot. Bonds9

About 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide (PubChem CID 146298002) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide
PubChem CID146298002
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC)nc2)cc1
InChIInChI=1S/C27H29F3N4O4S/c1-3-39(36,37)24-10-4-18(5-11-24)12-25(35)33-22-14-31-26(32-15-22)34-16-20(13-23(34)17-38-2)19-6-8-21(9-7-19)27(28,29)30/h4-11,14-15,20,23H,3,12-13,16-17H2,1-2H3,(H,33,35)/t20?,23-/m0/s1
InChIKeyLCHYNPDUHXLJHV-AKRCKQFNSA-N
XLogP4.48
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide (CID 146298002) is 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@H]3COC)nc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide?
The InChIKey is LCHYNPDUHXLJHV-AKRCKQFNSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-3-39(36,37)24-10-4-18(5-11-24)12-25(35)33-22-14-31-26(32-15-22)34-16-20(13-23(34)17-38-2)19-6-8-21(9-7-19)27(28,29)30/h4-11,14-15,20,23H,3,12-13,16-17H2,1-2H3,(H,33,35)/t20?,23-/m0/s1.
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide has a molecular weight of 562.61 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[2-[(2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 146298002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).