1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate

C25H26F3NO4 — CID 90374721

IUPAC1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate
SMILESCCCC(F)OC(=O)C1CC1c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H26F3NO4/c1-4-6-20(28)33-24(32)17-13-16(17)14-9-11-15(12-10-14)22(30)25(2,3)29-23(31)21-18(26)7-5-8-19(21)27/h5,7-12,16-17,20H,4,6,13H2,1-3H3,(H,29,31)
InChIKeyKCQTXKGGRBLMLE-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.10
Rot. Bonds9

About 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate

1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 90374721) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate
PubChem CID90374721
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate
SMILESCCCC(F)OC(=O)C1CC1c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H26F3NO4/c1-4-6-20(28)33-24(32)17-13-16(17)14-9-11-15(12-10-14)22(30)25(2,3)29-23(31)21-18(26)7-5-8-19(21)27/h5,7-12,16-17,20H,4,6,13H2,1-3H3,(H,29,31)
InChIKeyKCQTXKGGRBLMLE-UHFFFAOYSA-N
XLogP5.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate (CID 90374721) is 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate is CCCC(F)OC(=O)C1CC1c1ccc(C(=O)C(C)(C)NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is KCQTXKGGRBLMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4/c1-4-6-20(28)33-24(32)17-13-16(17)14-9-11-15(12-10-14)22(30)25(2,3)29-23(31)21-18(26)7-5-8-19(21)27/h5,7-12,16-17,20H,4,6,13H2,1-3H3,(H,29,31).
What are the key properties of 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate?
1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 461.48 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 2-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90374721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).