1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H37F2N3O4 — CID 23567970

IUPAC1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N(C)C(Cc2cc(F)cc(F)c2)[C@@H](O)CNOc2ccccc2)c1
InChIInChI=1S/C31H37F2N3O4/c1-4-14-36(15-5-2)31(39)24-11-9-10-23(19-24)30(38)35(3)28(18-22-16-25(32)20-26(33)17-22)29(37)21-34-40-27-12-7-6-8-13-27/h6-13,16-17,19-20,28-29,34,37H,4-5,14-15,18,21H2,1-3H3/t28?,29-/m0/s1
InChIKeyDRISDYLFVXEBIC-XIJSCUBXSA-N
MW553.65 g/mol
LogP4.85
Rot. Bonds14

About 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23567970) has the molecular formula C31H37F2N3O4 and a molecular weight of 553.65 g/mol. Its IUPAC name is 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID23567970
Molecular FormulaC31H37F2N3O4
Molecular Weight553.65 g/mol
Exact Mass553.28
IUPAC Name1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N(C)C(Cc2cc(F)cc(F)c2)[C@@H](O)CNOc2ccccc2)c1
InChIInChI=1S/C31H37F2N3O4/c1-4-14-36(15-5-2)31(39)24-11-9-10-23(19-24)30(38)35(3)28(18-22-16-25(32)20-26(33)17-22)29(37)21-34-40-27-12-7-6-8-13-27/h6-13,16-17,19-20,28-29,34,37H,4-5,14-15,18,21H2,1-3H3/t28?,29-/m0/s1
InChIKeyDRISDYLFVXEBIC-XIJSCUBXSA-N
XLogP4.85
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23567970) is 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N(C)C(Cc2cc(F)cc(F)c2)[C@@H](O)CNOc2ccccc2)c1.
What is the InChIKey of 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is DRISDYLFVXEBIC-XIJSCUBXSA-N. The full InChI is InChI=1S/C31H37F2N3O4/c1-4-14-36(15-5-2)31(39)24-11-9-10-23(19-24)30(38)35(3)28(18-22-16-25(32)20-26(33)17-22)29(37)21-34-40-27-12-7-6-8-13-27/h6-13,16-17,19-20,28-29,34,37H,4-5,14-15,18,21H2,1-3H3/t28?,29-/m0/s1.
What are the key properties of 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 553.65 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-1-N-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23567970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).