N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide

C30H34F2N2O — CID 76614153

IUPACN-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide
SMILESCN(C(=O)CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C30H34F2N2O/c1-33(28-19-20-34(22-28)21-23-7-3-2-4-8-23)30(35)10-6-5-9-29(24-11-15-26(31)16-12-24)25-13-17-27(32)18-14-25/h2-4,7-8,11-18,28-29H,5-6,9-10,19-22H2,1H3
InChIKeyMPWQAJXJUKICEI-UHFFFAOYSA-N
MW476.61 g/mol
LogP6.39
Rot. Bonds10

About N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide

N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide (PubChem CID 76614153) has the molecular formula C30H34F2N2O and a molecular weight of 476.61 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide
PubChem CID76614153
Molecular FormulaC30H34F2N2O
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide
SMILESCN(C(=O)CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C30H34F2N2O/c1-33(28-19-20-34(22-28)21-23-7-3-2-4-8-23)30(35)10-6-5-9-29(24-11-15-26(31)16-12-24)25-13-17-27(32)18-14-25/h2-4,7-8,11-18,28-29H,5-6,9-10,19-22H2,1H3
InChIKeyMPWQAJXJUKICEI-UHFFFAOYSA-N
XLogP6.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Z-160
CID 4988454
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
CID 994313
Ksp-IA
CID 24901494
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(4-trifluoromethyl-phenyl)-acetamide
CID 9821780
(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(3-trifluoromethyl-phenyl)-acetamide
CID 10249808
N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(2-trifluoromethyl-phenyl)-acetamide
CID 10410240
1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-(4-trifluoromethyl-phenyl)-1,3,4,7-tetrahydro-azepin-2-one
CID 22573217
Dpi-221
CID 9891642
(3R,3aR,7aR)-2-benzyl-3-[4-fluoro-3-(4-methylphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060500
(4R,5R)-5-amino-1-benzyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204463
Phenylalanine derived inhibitor, 4
CID 23647692

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide (CID 76614153) is N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide is CN(C(=O)CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide?
The InChIKey is MPWQAJXJUKICEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O/c1-33(28-19-20-34(22-28)21-23-7-3-2-4-8-23)30(35)10-6-5-9-29(24-11-15-26(31)16-12-24)25-13-17-27(32)18-14-25/h2-4,7-8,11-18,28-29H,5-6,9-10,19-22H2,1H3.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide?
N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide has a molecular weight of 476.61 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-6,6-bis(4-fluorophenyl)-N-methylhexanamide is sourced from PubChem (CID 76614153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).