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

C31H37F2N3O4 — CID 10144060

IUPAC1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNOc2ccccc2)c1
InChIInChI=1S/C31H37F2N3O4/c1-4-11-36(12-5-2)31(39)24-14-21(3)13-23(18-24)30(38)35-28(17-22-15-25(32)19-26(33)16-22)29(37)20-34-40-27-9-7-6-8-10-27/h6-10,13-16,18-19,28-29,34,37H,4-5,11-12,17,20H2,1-3H3,(H,35,38)
InChIKeyJNZJUAKUKIDRKO-UHFFFAOYSA-N
MW553.65 g/mol
LogP4.82
Rot. Bonds14

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

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10144060) has the molecular formula C31H37F2N3O4 and a molecular weight of 553.65 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10144060
Molecular FormulaC31H37F2N3O4
Molecular Weight553.65 g/mol
Exact Mass553.28
IUPAC Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNOc2ccccc2)c1
InChIInChI=1S/C31H37F2N3O4/c1-4-11-36(12-5-2)31(39)24-14-21(3)13-23(18-24)30(38)35-28(17-22-15-25(32)19-26(33)16-22)29(37)20-34-40-27-9-7-6-8-10-27/h6-10,13-16,18-19,28-29,34,37H,4-5,11-12,17,20H2,1-3H3,(H,35,38)
InChIKeyJNZJUAKUKIDRKO-UHFFFAOYSA-N
XLogP4.82
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 54.82
H-Bond Donors ≤ 53
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-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10144060) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNOc2ccccc2)c1.
What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is JNZJUAKUKIDRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O4/c1-4-11-36(12-5-2)31(39)24-14-21(3)13-23(18-24)30(38)35-28(17-22-15-25(32)19-26(33)16-22)29(37)20-34-40-27-9-7-6-8-10-27/h6-10,13-16,18-19,28-29,34,37H,4-5,11-12,17,20H2,1-3H3,(H,35,38).
What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 553.65 g/mol, XLogP of 4.82, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-(phenoxyamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10144060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).