2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid

C15H22F2N2O4 — CID 138028587

IUPAC2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)C2CCC(F)(F)CC2)C1=O
InChIInChI=1S/C15H22F2N2O4/c16-15(17)6-4-10(5-7-15)13(22)18-11-3-1-2-8-19(14(11)23)9-12(20)21/h10-11H,1-9H2,(H,18,22)(H,20,21)
InChIKeyQFFJFALNXPCSBZ-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.39
Rot. Bonds4

About 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid

2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 138028587) has the molecular formula C15H22F2N2O4 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
PubChem CID138028587
Molecular FormulaC15H22F2N2O4
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)C2CCC(F)(F)CC2)C1=O
InChIInChI=1S/C15H22F2N2O4/c16-15(17)6-4-10(5-7-15)13(22)18-11-3-1-2-8-19(14(11)23)9-12(20)21/h10-11H,1-9H2,(H,18,22)(H,20,21)
InChIKeyQFFJFALNXPCSBZ-UHFFFAOYSA-N
XLogP1.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid (CID 138028587) is 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid is O=C(O)CN1CCCCC(NC(=O)C2CCC(F)(F)CC2)C1=O.
What is the InChIKey of 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is QFFJFALNXPCSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O4/c16-15(17)6-4-10(5-7-15)13(22)18-11-3-1-2-8-19(14(11)23)9-12(20)21/h10-11H,1-9H2,(H,18,22)(H,20,21).
What are the key properties of 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid?
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 332.35 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 138028587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).