[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate

C28H36F2N2O3 — CID 159992602

IUPAC[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate
SMILESCC(C)CN(CC(C)C)c1ccc(C2(OC=O)CCCC2)cc1NC(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C28H36F2N2O3/c1-19(2)16-32(17-20(3)4)26-10-8-22(28(35-18-33)11-5-6-12-28)14-25(26)31-27(34)13-21-7-9-23(29)15-24(21)30/h7-10,14-15,18-20H,5-6,11-13,16-17H2,1-4H3,(H,31,34)
InChIKeyOHDFZFIXSQTOGC-UHFFFAOYSA-N
MW486.60 g/mol
LogP6.21
Rot. Bonds11

About [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate

[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate (PubChem CID 159992602) has the molecular formula C28H36F2N2O3 and a molecular weight of 486.60 g/mol. Its IUPAC name is [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate.

Molecular Properties

Compound Name[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate
PubChem CID159992602
Molecular FormulaC28H36F2N2O3
Molecular Weight486.60 g/mol
Exact Mass486.27
IUPAC Name[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate
SMILESCC(C)CN(CC(C)C)c1ccc(C2(OC=O)CCCC2)cc1NC(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C28H36F2N2O3/c1-19(2)16-32(17-20(3)4)26-10-8-22(28(35-18-33)11-5-6-12-28)14-25(26)31-27(34)13-21-7-9-23(29)15-24(21)30/h7-10,14-15,18-20H,5-6,11-13,16-17H2,1-4H3,(H,31,34)
InChIKeyOHDFZFIXSQTOGC-UHFFFAOYSA-N
XLogP6.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate?
The IUPAC name of [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate (CID 159992602) is [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate.
What is the SMILES notation for [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate?
The canonical SMILES for [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate is CC(C)CN(CC(C)C)c1ccc(C2(OC=O)CCCC2)cc1NC(=O)Cc1ccc(F)cc1F.
What is the InChIKey of [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate?
The InChIKey is OHDFZFIXSQTOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N2O3/c1-19(2)16-32(17-20(3)4)26-10-8-22(28(35-18-33)11-5-6-12-28)14-25(26)31-27(34)13-21-7-9-23(29)15-24(21)30/h7-10,14-15,18-20H,5-6,11-13,16-17H2,1-4H3,(H,31,34).
What are the key properties of [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate?
[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate has a molecular weight of 486.60 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopentyl] formate is sourced from PubChem (CID 159992602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).