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

C30H39F2NO3 — CID 42640324

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

trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate (PubChem CID 42640324) has the molecular formula C30H39F2NO3 and a molecular weight of 499.64 g/mol. Its IUPAC name is trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate
• PubChem CID: 42640324
• Molecular Formula: C30H39F2NO3
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.29
• IUPAC Name: trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate
• SMILES: COc1ccc(N[C@H]2[C@@H](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)CCCC2(F)F)cc1
• InChI: InChI=1S/C30H39F2NO3/c1-20-12-17-25(29(2,3)21-9-6-5-7-10-21)26(19-20)36-28(34)24-11-8-18-30(31,32)27(24)33-22-13-15-23(35-4)16-14-22/h5-7,9-10,13-16,20,24-27,33H,8,11-12,17-19H2,1-4H3/t20-,24+,25-,26-,27+/m1/s1
• InChIKey: HSMGNNUTGZZBMF-ZGUHPQOJSA-N
• XLogP: 7.24
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate?

The IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate (CID 42640324) is trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate.

What is the SMILES notation for trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate?

The canonical SMILES for trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-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)CCCC2(F)F)cc1.

What is the InChIKey of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate?

The InChIKey is HSMGNNUTGZZBMF-ZGUHPQOJSA-N. The full InChI is InChI=1S/C30H39F2NO3/c1-20-12-17-25(29(2,3)21-9-6-5-7-10-21)26(19-20)36-28(34)24-11-8-18-30(31,32)27(24)33-22-13-15-23(35-4)16-14-22/h5-7,9-10,13-16,20,24-27,33H,8,11-12,17-19H2,1-4H3/t20-,24+,25-,26-,27+/m1/s1.

What are the key properties of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate?

trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 7.24, 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] (1S,2S)-3,3-difluoro-2-(4-methoxyanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 42640324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).