15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid

C22H34F2N2O3 — CID 148926172

IUPAC15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCNC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H34F2N2O3/c23-19-15-14-18(17-20(19)24)26-22(29)25-16-12-10-8-6-4-2-1-3-5-7-9-11-13-21(27)28/h14-15,17H,1-13,16H2,(H,27,28)(H2,25,26,29)
InChIKeyPLAJBZRDRPPBBR-UHFFFAOYSA-N
MW412.52 g/mol
LogP6.24
Rot. Bonds16

About 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid

15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid (PubChem CID 148926172) has the molecular formula C22H34F2N2O3 and a molecular weight of 412.52 g/mol. Its IUPAC name is 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid.

Molecular Properties

Compound Name15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
PubChem CID148926172
Molecular FormulaC22H34F2N2O3
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCNC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H34F2N2O3/c23-19-15-14-18(17-20(19)24)26-22(29)25-16-12-10-8-6-4-2-1-3-5-7-9-11-13-21(27)28/h14-15,17H,1-13,16H2,(H,27,28)(H2,25,26,29)
InChIKeyPLAJBZRDRPPBBR-UHFFFAOYSA-N
XLogP6.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927

Frequently Asked Questions

What is the IUPAC name of 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid?
The IUPAC name of 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid (CID 148926172) is 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid.
What is the SMILES notation for 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid?
The canonical SMILES for 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid is O=C(O)CCCCCCCCCCCCCCNC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid?
The InChIKey is PLAJBZRDRPPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2N2O3/c23-19-15-14-18(17-20(19)24)26-22(29)25-16-12-10-8-6-4-2-1-3-5-7-9-11-13-21(27)28/h14-15,17H,1-13,16H2,(H,27,28)(H2,25,26,29).
What are the key properties of 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid?
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid has a molecular weight of 412.52 g/mol, XLogP of 6.24, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid is sourced from PubChem (CID 148926172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).