trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate

C29H37F2NO3 — CID 101468395

IUPACtrans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate
SMILESCOc1ccc(N[C@@H]2[C@H](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)CCC2(F)F)cc1
InChIInChI=1S/C29H37F2NO3/c1-19-10-15-24(28(2,3)20-8-6-5-7-9-20)25(18-19)35-27(33)23-16-17-29(30,31)26(23)32-21-11-13-22(34-4)14-12-21/h5-9,11-14,19,23-26,32H,10,15-18H2,1-4H3/t19-,23-,24-,25-,26-/m1/s1
InChIKeyZWIOHERABWKYDO-LFCPLDRDSA-N
MW485.62 g/mol
LogP6.85
Rot. Bonds7

About trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate

trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate (PubChem CID 101468395) has the molecular formula C29H37F2NO3 and a molecular weight of 485.62 g/mol. Its IUPAC name is trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate
PubChem CID101468395
Molecular FormulaC29H37F2NO3
Molecular Weight485.62 g/mol
Exact Mass485.27
IUPAC Nametrans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate
SMILESCOc1ccc(N[C@@H]2[C@H](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)CCC2(F)F)cc1
InChIInChI=1S/C29H37F2NO3/c1-19-10-15-24(28(2,3)20-8-6-5-7-9-20)25(18-19)35-27(33)23-16-17-29(30,31)26(23)32-21-11-13-22(34-4)14-12-21/h5-9,11-14,19,23-26,32H,10,15-18H2,1-4H3/t19-,23-,24-,25-,26-/m1/s1
InChIKeyZWIOHERABWKYDO-LFCPLDRDSA-N
XLogP6.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate?
The IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate (CID 101468395) is trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate?
The canonical SMILES for trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate is COc1ccc(N[C@@H]2[C@H](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)CCC2(F)F)cc1.
What is the InChIKey of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate?
The InChIKey is ZWIOHERABWKYDO-LFCPLDRDSA-N. The full InChI is InChI=1S/C29H37F2NO3/c1-19-10-15-24(28(2,3)20-8-6-5-7-9-20)25(18-19)35-27(33)23-16-17-29(30,31)26(23)32-21-11-13-22(34-4)14-12-21/h5-9,11-14,19,23-26,32H,10,15-18H2,1-4H3/t19-,23-,24-,25-,26-/m1/s1.
What are the key properties of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate?
trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate has a molecular weight of 485.62 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate is sourced from PubChem (CID 101468395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).