2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C23H33F2N3O4 — CID 146462561

IUPAC2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESO=C(NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C23H33F2N3O4/c24-23(25)11-8-17(9-12-23)21(29)28-19(22(30)31)10-15-32-14-2-1-5-18-7-6-16-4-3-13-26-20(16)27-18/h6-7,17,19H,1-5,8-15H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyUQACIOIEDMHDQN-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.56
Rot. Bonds11

About 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 146462561) has the molecular formula C23H33F2N3O4 and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
PubChem CID146462561
Molecular FormulaC23H33F2N3O4
Molecular Weight453.53 g/mol
Exact Mass453.24
IUPAC Name2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
SMILESO=C(NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C23H33F2N3O4/c24-23(25)11-8-17(9-12-23)21(29)28-19(22(30)31)10-15-32-14-2-1-5-18-7-6-16-4-3-13-26-20(16)27-18/h6-7,17,19H,1-5,8-15H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyUQACIOIEDMHDQN-UHFFFAOYSA-N
XLogP3.56
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The IUPAC name of 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 146462561) is 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.
What is the SMILES notation for 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The canonical SMILES for 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is O=C(NC(CCOCCCCc1ccc2c(n1)NCCC2)C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
The InChIKey is UQACIOIEDMHDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N3O4/c24-23(25)11-8-17(9-12-23)21(29)28-19(22(30)31)10-15-32-14-2-1-5-18-7-6-16-4-3-13-26-20(16)27-18/h6-7,17,19H,1-5,8-15H2,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?
2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 453.53 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 146462561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).