4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide

C17H22BF3N4O4 — CID 162605690

IUPAC4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
SMILESCCC(=O)NCN=C(N)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C17H22BF3N4O4/c1-2-13(26)23-9-24-16(22)11-5-3-4-10-8-12(18(28)29-15(10)11)25-14(27)6-7-17(19,20)21/h3-5,12,28H,2,6-9H2,1H3,(H2,22,24)(H,23,26)(H,25,27)/t12-/m0/s1
InChIKeyOJIQJZYIDFHOLO-LBPRGKRZSA-N
MW414.19 g/mol
LogP0.66
Rot. Bonds7

About 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide

4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide (PubChem CID 162605690) has the molecular formula C17H22BF3N4O4 and a molecular weight of 414.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
PubChem CID162605690
Molecular FormulaC17H22BF3N4O4
Molecular Weight414.19 g/mol
Exact Mass414.17
IUPAC Name4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide
SMILESCCC(=O)NCN=C(N)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C17H22BF3N4O4/c1-2-13(26)23-9-24-16(22)11-5-3-4-10-8-12(18(28)29-15(10)11)25-14(27)6-7-17(19,20)21/h3-5,12,28H,2,6-9H2,1H3,(H2,22,24)(H,23,26)(H,25,27)/t12-/m0/s1
InChIKeyOJIQJZYIDFHOLO-LBPRGKRZSA-N
XLogP0.66
TPSA126.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide (CID 162605690) is 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide is CCC(=O)NCN=C(N)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
The InChIKey is OJIQJZYIDFHOLO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22BF3N4O4/c1-2-13(26)23-9-24-16(22)11-5-3-4-10-8-12(18(28)29-15(10)11)25-14(27)6-7-17(19,20)21/h3-5,12,28H,2,6-9H2,1H3,(H2,22,24)(H,23,26)(H,25,27)/t12-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide?
4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide has a molecular weight of 414.19 g/mol, XLogP of 0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3R)-2-hydroxy-8-[N'-[(propanoylamino)methyl]carbamimidoyl]-3,4-dihydro-1,2-benzoxaborinin-3-yl]butanamide is sourced from PubChem (CID 162605690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).