3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione

C30H35F2N3O5 — CID 143171428

IUPAC3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NC(c2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCC(=NO)CC2)c(=O)c1=O
InChIInChI=1S/C30H35F2N3O5/c1-29(2,3)18-6-5-7-19(14-18)30(10-8-22(35-39)9-11-30)33-16-23(36)24(17-12-20(31)15-21(32)13-17)34-25-26(37)27(38)28(25)40-4/h5-7,12-15,23-24,33-34,36,39H,8-11,16H2,1-4H3/b35-22-
InChIKeyNEZUJOUZAJSHAC-QHDYCIAZSA-N
MW555.62 g/mol
LogP4.27
Rot. Bonds9

About 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione

3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 143171428) has the molecular formula C30H35F2N3O5 and a molecular weight of 555.62 g/mol. Its IUPAC name is 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID143171428
Molecular FormulaC30H35F2N3O5
Molecular Weight555.62 g/mol
Exact Mass555.25
IUPAC Name3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NC(c2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCC(=NO)CC2)c(=O)c1=O
InChIInChI=1S/C30H35F2N3O5/c1-29(2,3)18-6-5-7-19(14-18)30(10-8-22(35-39)9-11-30)33-16-23(36)24(17-12-20(31)15-21(32)13-17)34-25-26(37)27(38)28(25)40-4/h5-7,12-15,23-24,33-34,36,39H,8-11,16H2,1-4H3/b35-22-
InChIKeyNEZUJOUZAJSHAC-QHDYCIAZSA-N
XLogP4.27
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione (CID 143171428) is 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(NC(c2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCC(=NO)CC2)c(=O)c1=O.
What is the InChIKey of 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is NEZUJOUZAJSHAC-QHDYCIAZSA-N. The full InChI is InChI=1S/C30H35F2N3O5/c1-29(2,3)18-6-5-7-19(14-18)30(10-8-22(35-39)9-11-30)33-16-23(36)24(17-12-20(31)15-21(32)13-17)34-25-26(37)27(38)28(25)40-4/h5-7,12-15,23-24,33-34,36,39H,8-11,16H2,1-4H3/b35-22-.
What are the key properties of 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione?
3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 555.62 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-2-hydroxypropyl]amino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143171428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).