2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide

C30H23F3N4O3 — CID 91368614

IUPAC2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide
SMILESNC(=O)Cc1cccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cccc4c(O)[nH]cc34)cc2)c1
InChIInChI=1S/C30H23F3N4O3/c31-30(32,33)20-9-12-23(19-4-1-3-17(13-19)14-27(34)38)26(15-20)37-29(40)36-21-10-7-18(8-11-21)22-5-2-6-24-25(22)16-35-28(24)39/h1-13,15-16,35,39H,14H2,(H2,34,38)(H2,36,37,40)
InChIKeyHWBJIUTWNAUWHE-UHFFFAOYSA-N
MW544.53 g/mol
LogP6.90
Rot. Bonds6

About 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide

2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide (PubChem CID 91368614) has the molecular formula C30H23F3N4O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide
PubChem CID91368614
Molecular FormulaC30H23F3N4O3
Molecular Weight544.53 g/mol
Exact Mass544.17
IUPAC Name2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide
SMILESNC(=O)Cc1cccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cccc4c(O)[nH]cc34)cc2)c1
InChIInChI=1S/C30H23F3N4O3/c31-30(32,33)20-9-12-23(19-4-1-3-17(13-19)14-27(34)38)26(15-20)37-29(40)36-21-10-7-18(8-11-21)22-5-2-6-24-25(22)16-35-28(24)39/h1-13,15-16,35,39H,14H2,(H2,34,38)(H2,36,37,40)
InChIKeyHWBJIUTWNAUWHE-UHFFFAOYSA-N
XLogP6.90
TPSA120.24 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide?
The IUPAC name of 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide (CID 91368614) is 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide?
The canonical SMILES for 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide is NC(=O)Cc1cccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cccc4c(O)[nH]cc34)cc2)c1.
What is the InChIKey of 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide?
The InChIKey is HWBJIUTWNAUWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O3/c31-30(32,33)20-9-12-23(19-4-1-3-17(13-19)14-27(34)38)26(15-20)37-29(40)36-21-10-7-18(8-11-21)22-5-2-6-24-25(22)16-35-28(24)39/h1-13,15-16,35,39H,14H2,(H2,34,38)(H2,36,37,40).
What are the key properties of 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide?
2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide has a molecular weight of 544.53 g/mol, XLogP of 6.90, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[4-(1-hydroxy-2H-isoindol-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]phenyl]acetamide is sourced from PubChem (CID 91368614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).