pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate

C20H25F3N2O4 — CID 91487288

IUPACpentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate
SMILESCC#CCOc1ccc(C(=O)NC(C(=O)OCCCCC)C(N)C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N2O4/c1-3-5-7-13-29-19(27)16(17(24)20(21,22)23)25-18(26)14-8-10-15(11-9-14)28-12-6-4-2/h8-11,16-17H,3,5,7,12-13,24H2,1-2H3,(H,25,26)
InChIKeyCYSDDULHDLDXBC-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.81
Rot. Bonds10

About pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate

pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate (PubChem CID 91487288) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namepentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate
PubChem CID91487288
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Namepentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate
SMILESCC#CCOc1ccc(C(=O)NC(C(=O)OCCCCC)C(N)C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N2O4/c1-3-5-7-13-29-19(27)16(17(24)20(21,22)23)25-18(26)14-8-10-15(11-9-14)28-12-6-4-2/h8-11,16-17H,3,5,7,12-13,24H2,1-2H3,(H,25,26)
InChIKeyCYSDDULHDLDXBC-UHFFFAOYSA-N
XLogP2.81
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-3-amino-2-[(4-ethoxybenzoyl)amino]-4,4,4-trifluorobutanoate
CID 70890771
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
CID 134179064
4-pentoxybenzohydrazide
CID 2727702
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
CID 118157580
octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739612
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496

Frequently Asked Questions

What is the IUPAC name of pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate?
The IUPAC name of pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate (CID 91487288) is pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate is CC#CCOc1ccc(C(=O)NC(C(=O)OCCCCC)C(N)C(F)(F)F)cc1.
What is the InChIKey of pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate?
The InChIKey is CYSDDULHDLDXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-3-5-7-13-29-19(27)16(17(24)20(21,22)23)25-18(26)14-8-10-15(11-9-14)28-12-6-4-2/h8-11,16-17H,3,5,7,12-13,24H2,1-2H3,(H,25,26).
What are the key properties of pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate?
pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate has a molecular weight of 414.42 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-amino-2-[(4-but-2-ynoxybenzoyl)amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 91487288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).