CID 159321195

C46H56F3NO4 — CID 159321195

IUPAC—
SMILESF.O=C(F)C1(c2ccccc2)CCCCC1.O=C(NCc1ccccc1)C1(c2ccccc2)CCCCC1.O=C(O)C1(c2ccccc2)CCCCC1.[3H]F
InChIInChI=1S/C20H23NO.C13H15FO.C13H16O2.2FH/c22-19(21-16-17-10-4-1-5-11-17)20(14-8-3-9-15-20)18-12-6-2-7-13-18;2*14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;;/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,21,22);1,3-4,7-8H,2,5-6,9-10H2;1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);2*1H/i/hT
InChIKeyLDUBWUCPISBFRD-MNYXATJNSA-N
MW745.96 g/mol
LogP10.87
Rot. Bonds8

About CID 159321195

CID 159321195 (PubChem CID 159321195) has the molecular formula C46H56F3NO4 and a molecular weight of 745.96 g/mol.

Molecular Properties

Compound NameCID 159321195
PubChem CID159321195
Molecular FormulaC46H56F3NO4
Molecular Weight745.96 g/mol
Exact Mass745.42
IUPAC Name—
SMILESF.O=C(F)C1(c2ccccc2)CCCCC1.O=C(NCc1ccccc1)C1(c2ccccc2)CCCCC1.O=C(O)C1(c2ccccc2)CCCCC1.[3H]F
InChIInChI=1S/C20H23NO.C13H15FO.C13H16O2.2FH/c22-19(21-16-17-10-4-1-5-11-17)20(14-8-3-9-15-20)18-12-6-2-7-13-18;2*14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;;/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,21,22);1,3-4,7-8H,2,5-6,9-10H2;1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);2*1H/i/hT
InChIKeyLDUBWUCPISBFRD-MNYXATJNSA-N
XLogP10.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze CID 159321195 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922098
N-ethyl-1-phenylcyclopentane-1-carboxamide
CID 778764
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 6723092
N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922153
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-4-phenyloxane-4-carboxamide
CID 47085199
1-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 3527303
N-[(1-hydroxycyclohexyl)methyl]-1-phenylcyclobutane-1-carboxamide
CID 64865922
N-(2,2-dimethylpropyl)-1-phenylcyclohexane-1-carboxamide
CID 110474016
N-benzyl-1-(3-bromophenyl)cyclopropane-1-carboxamide
CID 134034329

Frequently Asked Questions

What is the IUPAC name of CID 159321195?
The IUPAC name of CID 159321195 (CID 159321195) is not available.
What is the SMILES notation for CID 159321195?
The canonical SMILES for CID 159321195 is F.O=C(F)C1(c2ccccc2)CCCCC1.O=C(NCc1ccccc1)C1(c2ccccc2)CCCCC1.O=C(O)C1(c2ccccc2)CCCCC1.[3H]F.
What is the InChIKey of CID 159321195?
The InChIKey is LDUBWUCPISBFRD-MNYXATJNSA-N. The full InChI is InChI=1S/C20H23NO.C13H15FO.C13H16O2.2FH/c22-19(21-16-17-10-4-1-5-11-17)20(14-8-3-9-15-20)18-12-6-2-7-13-18;2*14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;;/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,21,22);1,3-4,7-8H,2,5-6,9-10H2;1,3-4,7-8H,2,5-6,9-10H2,(H,14,15);2*1H/i/hT.
What are the key properties of CID 159321195?
CID 159321195 has a molecular weight of 745.96 g/mol, XLogP of 10.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159321195 is sourced from PubChem (CID 159321195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).