[4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid

C31H37ClF2N2O2 — CID 142934310

IUPAC[4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.NCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H33ClN2.C3H4F2O2/c29-28-16-12-25(13-17-28)21-31(19-23-8-6-22(18-30)7-9-23)20-24-10-14-27(15-11-24)26-4-2-1-3-5-26;1-3(4,5)2(6)7/h1-5,10-17,22-23H,6-9,18-21,30H2;1H3,(H,6,7)
InChIKeyLHNFUAQGHVWAOS-UHFFFAOYSA-N
MW543.10 g/mol
LogP7.50
Rot. Bonds9

About [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid

[4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid (PubChem CID 142934310) has the molecular formula C31H37ClF2N2O2 and a molecular weight of 543.10 g/mol. Its IUPAC name is [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid.

Molecular Properties

Compound Name[4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
PubChem CID142934310
Molecular FormulaC31H37ClF2N2O2
Molecular Weight543.10 g/mol
Exact Mass542.25
IUPAC Name[4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.NCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H33ClN2.C3H4F2O2/c29-28-16-12-25(13-17-28)21-31(19-23-8-6-22(18-30)7-9-23)20-24-10-14-27(15-11-24)26-4-2-1-3-5-26;1-3(4,5)2(6)7/h1-5,10-17,22-23H,6-9,18-21,30H2;1H3,(H,6,7)
InChIKeyLHNFUAQGHVWAOS-UHFFFAOYSA-N
XLogP7.50
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The IUPAC name of [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid (CID 142934310) is [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid.
What is the SMILES notation for [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The canonical SMILES for [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid is CC(F)(F)C(=O)O.NCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
The InChIKey is LHNFUAQGHVWAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2.C3H4F2O2/c29-28-16-12-25(13-17-28)21-31(19-23-8-6-22(18-30)7-9-23)20-24-10-14-27(15-11-24)26-4-2-1-3-5-26;1-3(4,5)2(6)7/h1-5,10-17,22-23H,6-9,18-21,30H2;1H3,(H,6,7).
What are the key properties of [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid?
[4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid has a molecular weight of 543.10 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-chlorophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;2,2-difluoropropanoic acid is sourced from PubChem (CID 142934310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).