1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride

C59H64Cl3F12N3O4 — CID 159918513

About 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride

1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride (PubChem CID 159918513) has the molecular formula C59H64Cl3F12N3O4 and a molecular weight of 1213.51 g/mol. Its IUPAC name is 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride.

Molecular Properties

• Compound Name: 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride
• PubChem CID: 159918513
• Molecular Formula: C59H64Cl3F12N3O4
• Molecular Weight: 1213.51 g/mol
• Exact Mass: 1211.38
• IUPAC Name: 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride
• SMILES: C[C@@H](OCC1(c2ccccc2)CCC(C#N)(CC(=O)CCCCCl)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OCC1(c2ccccc2)CCC(N)(C#N)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(Cl)CCCCCl
• InChI: InChI=1S/C30H32ClF6NO2.C24H24F6N2O.C5H8Cl2O/c1-21(22-15-24(29(32,33)34)17-25(16-22)30(35,36)37)40-20-28(23-7-3-2-4-8-23)12-10-27(19-38,11-13-28)18-26(39)9-5-6-14-31;1-16(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)33-15-21(18-5-3-2-4-6-18)7-9-22(32,14-31)10-8-21;6-4-2-1-3-5(7)8/h2-4,7-8,15-17,21H,5-6,9-14,18,20H2,1H3;2-6,11-13,16H,7-10,15,32H2,1H3;1-4H2/t21-,27?,28?;16-,21?,22?;/m11./s1
• InChIKey: NYCDQVACJZMTGH-IUJFMTLTSA-N
• XLogP: 17.89
• TPSA: 126.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.51
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride?

The IUPAC name of 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride (CID 159918513) is 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride.

What is the SMILES notation for 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride?

The canonical SMILES for 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride is C[C@@H](OCC1(c2ccccc2)CCC(C#N)(CC(=O)CCCCCl)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OCC1(c2ccccc2)CCC(N)(C#N)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(Cl)CCCCCl.

What is the InChIKey of 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride?

The InChIKey is NYCDQVACJZMTGH-IUJFMTLTSA-N. The full InChI is InChI=1S/C30H32ClF6NO2.C24H24F6N2O.C5H8Cl2O/c1-21(22-15-24(29(32,33)34)17-25(16-22)30(35,36)37)40-20-28(23-7-3-2-4-8-23)12-10-27(19-38,11-13-28)18-26(39)9-5-6-14-31;1-16(17-11-19(23(25,26)27)13-20(12-17)24(28,29)30)33-15-21(18-5-3-2-4-6-18)7-9-22(32,14-31)10-8-21;6-4-2-1-3-5(7)8/h2-4,7-8,15-17,21H,5-6,9-14,18,20H2,1H3;2-6,11-13,16H,7-10,15,32H2,1H3;1-4H2/t21-,27?,28?;16-,21?,22?;/m11./s1.

What are the key properties of 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride?

1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride has a molecular weight of 1213.51 g/mol, XLogP of 17.89, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carbonitrile;4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(6-chloro-2-oxohexyl)-4-phenylcyclohexane-1-carbonitrile;5-chloropentanoyl chloride is sourced from PubChem (CID 159918513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).