[4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate

C26H33F2NO3 — CID 67419122

IUPAC[4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate
SMILESCCC(OC(=O)c1ccc(F)cc1)C(CNC(=O)c1ccc(F)cc1)(CC(C)C)C(C)C
InChIInChI=1S/C26H33F2NO3/c1-6-23(32-25(31)20-9-13-22(28)14-10-20)26(18(4)5,15-17(2)3)16-29-24(30)19-7-11-21(27)12-8-19/h7-14,17-18,23H,6,15-16H2,1-5H3,(H,29,30)
InChIKeyPNTWTPKMACQVAG-UHFFFAOYSA-N
MW445.55 g/mol
LogP6.02
Rot. Bonds10

About [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate

[4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate (PubChem CID 67419122) has the molecular formula C26H33F2NO3 and a molecular weight of 445.55 g/mol. Its IUPAC name is [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate
PubChem CID67419122
Molecular FormulaC26H33F2NO3
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Name[4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate
SMILESCCC(OC(=O)c1ccc(F)cc1)C(CNC(=O)c1ccc(F)cc1)(CC(C)C)C(C)C
InChIInChI=1S/C26H33F2NO3/c1-6-23(32-25(31)20-9-13-22(28)14-10-20)26(18(4)5,15-17(2)3)16-29-24(30)19-7-11-21(27)12-8-19/h7-14,17-18,23H,6,15-16H2,1-5H3,(H,29,30)
InChIKeyPNTWTPKMACQVAG-UHFFFAOYSA-N
XLogP6.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate?
The IUPAC name of [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate (CID 67419122) is [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate?
The canonical SMILES for [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate is CCC(OC(=O)c1ccc(F)cc1)C(CNC(=O)c1ccc(F)cc1)(CC(C)C)C(C)C.
What is the InChIKey of [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate?
The InChIKey is PNTWTPKMACQVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO3/c1-6-23(32-25(31)20-9-13-22(28)14-10-20)26(18(4)5,15-17(2)3)16-29-24(30)19-7-11-21(27)12-8-19/h7-14,17-18,23H,6,15-16H2,1-5H3,(H,29,30).
What are the key properties of [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate?
[4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate has a molecular weight of 445.55 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorobenzoyl)amino]methyl]-6-methyl-4-propan-2-ylheptan-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 67419122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).