cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate

C27H24ClF2NO2 — CID 171504722

IUPACcis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2cccc(Cl)c2)C[C@@H](N=C(c2ccccc2)c2ccccc2)C(F)(F)C1
InChIInChI=1S/C27H24ClF2NO2/c1-33-25(32)26(16-19-9-8-14-22(28)15-19)17-23(27(29,30)18-26)31-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23H,16-18H2,1H3/t23-,26-/m1/s1
InChIKeyCWKUYXLMWKAEDH-ZEQKJWHPSA-N
MW467.94 g/mol
LogP6.38
Rot. Bonds6

About cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate

cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate (PubChem CID 171504722) has the molecular formula C27H24ClF2NO2 and a molecular weight of 467.94 g/mol. Its IUPAC name is cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate
PubChem CID171504722
Molecular FormulaC27H24ClF2NO2
Molecular Weight467.94 g/mol
Exact Mass467.15
IUPAC Namecis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2cccc(Cl)c2)C[C@@H](N=C(c2ccccc2)c2ccccc2)C(F)(F)C1
InChIInChI=1S/C27H24ClF2NO2/c1-33-25(32)26(16-19-9-8-14-22(28)15-19)17-23(27(29,30)18-26)31-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23H,16-18H2,1H3/t23-,26-/m1/s1
InChIKeyCWKUYXLMWKAEDH-ZEQKJWHPSA-N
XLogP6.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.94
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate (CID 171504722) is cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate is COC(=O)[C@]1(Cc2cccc(Cl)c2)C[C@@H](N=C(c2ccccc2)c2ccccc2)C(F)(F)C1.
What is the InChIKey of cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate?
The InChIKey is CWKUYXLMWKAEDH-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H24ClF2NO2/c1-33-25(32)26(16-19-9-8-14-22(28)15-19)17-23(27(29,30)18-26)31-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23H,16-18H2,1H3/t23-,26-/m1/s1.
What are the key properties of cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate?
cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate has a molecular weight of 467.94 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,4R)-4-(benzhydrylideneamino)-1-[(3-chlorophenyl)methyl]-3,3-difluorocyclopentane-1-carboxylate is sourced from PubChem (CID 171504722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).