N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide

C32H31F5N2O4 — CID 142404725

IUPACN-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=O)c(O)c1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H31F5N2O4/c1-2-14-38(32(43)26-27(33)29(35)31(37)30(36)28(26)34)17-25(42)39(23-13-12-22(18-40)24(41)15-23)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-13,15,18,20,41H,2-7,14,16-17H2,1H3
InChIKeyKSNOQMSOTMWNBZ-UHFFFAOYSA-N
MW602.60 g/mol
LogP7.03
Rot. Bonds10

About N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide

N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide (PubChem CID 142404725) has the molecular formula C32H31F5N2O4 and a molecular weight of 602.60 g/mol. Its IUPAC name is N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide
PubChem CID142404725
Molecular FormulaC32H31F5N2O4
Molecular Weight602.60 g/mol
Exact Mass602.22
IUPAC NameN-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=O)c(O)c1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H31F5N2O4/c1-2-14-38(32(43)26-27(33)29(35)31(37)30(36)28(26)34)17-25(42)39(23-13-12-22(18-40)24(41)15-23)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-13,15,18,20,41H,2-7,14,16-17H2,1H3
InChIKeyKSNOQMSOTMWNBZ-UHFFFAOYSA-N
XLogP7.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide?
The IUPAC name of N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide (CID 142404725) is N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide.
What is the SMILES notation for N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide?
The canonical SMILES for N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide is CCCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=O)c(O)c1)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide?
The InChIKey is KSNOQMSOTMWNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N2O4/c1-2-14-38(32(43)26-27(33)29(35)31(37)30(36)28(26)34)17-25(42)39(23-13-12-22(18-40)24(41)15-23)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-13,15,18,20,41H,2-7,14,16-17H2,1H3.
What are the key properties of N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide?
N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide has a molecular weight of 602.60 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-formyl-3-hydroxyanilino]-2-oxoethyl]-2,3,4,5,6-pentafluoro-N-propylbenzamide is sourced from PubChem (CID 142404725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).