(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide

C28H38F2N2O — CID 59913952

IUPAC(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C1CCCCC1
InChIInChI=1S/C28H38F2N2O/c1-20(2)27(32(3)25-8-5-4-6-9-25)28(33)31-19-7-10-26(21-11-15-23(29)16-12-21)22-13-17-24(30)18-14-22/h11-18,20,25-27H,4-10,19H2,1-3H3,(H,31,33)/t27-/m0/s1
InChIKeyXAKRRZRNEKBJIP-MHZLTWQESA-N
MW456.62 g/mol
LogP6.28
Rot. Bonds10

About (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide

(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide (PubChem CID 59913952) has the molecular formula C28H38F2N2O and a molecular weight of 456.62 g/mol. Its IUPAC name is (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide
PubChem CID59913952
Molecular FormulaC28H38F2N2O
Molecular Weight456.62 g/mol
Exact Mass456.30
IUPAC Name(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C1CCCCC1
InChIInChI=1S/C28H38F2N2O/c1-20(2)27(32(3)25-8-5-4-6-9-25)28(33)31-19-7-10-26(21-11-15-23(29)16-12-21)22-13-17-24(30)18-14-22/h11-18,20,25-27H,4-10,19H2,1-3H3,(H,31,33)/t27-/m0/s1
InChIKeyXAKRRZRNEKBJIP-MHZLTWQESA-N
XLogP6.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide (CID 59913952) is (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide is CC(C)[C@@H](C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C1CCCCC1.
What is the InChIKey of (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide?
The InChIKey is XAKRRZRNEKBJIP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H38F2N2O/c1-20(2)27(32(3)25-8-5-4-6-9-25)28(33)31-19-7-10-26(21-11-15-23(29)16-12-21)22-13-17-24(30)18-14-22/h11-18,20,25-27H,4-10,19H2,1-3H3,(H,31,33)/t27-/m0/s1.
What are the key properties of (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide?
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide has a molecular weight of 456.62 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide is sourced from PubChem (CID 59913952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).