ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate

C18H29F3N4O4 — CID 55792857

IUPACethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C18H29F3N4O4/c1-3-29-14(26)8-6-4-5-7-10-23-16(27)24-11-9-17(28,18(19,20)21)15-22-12-13-25(15)2/h12-13,28H,3-11H2,1-2H3,(H2,23,24,27)
InChIKeyNBDRWPXHRDVDEB-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.37
Rot. Bonds12

About ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate

ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate (PubChem CID 55792857) has the molecular formula C18H29F3N4O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate
PubChem CID55792857
Molecular FormulaC18H29F3N4O4
Molecular Weight422.45 g/mol
Exact Mass422.21
IUPAC Nameethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C18H29F3N4O4/c1-3-29-14(26)8-6-4-5-7-10-23-16(27)24-11-9-17(28,18(19,20)21)15-22-12-13-25(15)2/h12-13,28H,3-11H2,1-2H3,(H2,23,24,27)
InChIKeyNBDRWPXHRDVDEB-UHFFFAOYSA-N
XLogP2.37
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47789086
3-cyclopentyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 47789123
Methyl 6-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoate
CID 55555565
Tert-butyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoyl]piperidine-1-carboxylate
CID 56214988
N',N'-dipropyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanediamide
CID 56546367
1-(3-Ethoxypropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457658
tert-butyl N-(2-methoxyethyl)-N-[2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate
CID 75396744
tert-butyl N-(2-methoxyethyl)-N-[2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate
CID 97252817
tert-butyl N-(2-methoxyethyl)-N-[2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]ethyl]carbamate
CID 97252818
N-(2,6-dimethyloxan-4-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 109923556
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[2-(oxan-2-yl)ethyl]butanamide
CID 110024063
N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pentanamide
CID 110906388

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate?
The IUPAC name of ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate (CID 55792857) is ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate.
What is the SMILES notation for ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate?
The canonical SMILES for ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate is CCOC(=O)CCCCCCNC(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate?
The InChIKey is NBDRWPXHRDVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O4/c1-3-29-14(26)8-6-4-5-7-10-23-16(27)24-11-9-17(28,18(19,20)21)15-22-12-13-25(15)2/h12-13,28H,3-11H2,1-2H3,(H2,23,24,27).
What are the key properties of ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate?
ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate has a molecular weight of 422.45 g/mol, XLogP of 2.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamoylamino]heptanoate is sourced from PubChem (CID 55792857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).