N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide

C33H39F2N3O2 — CID 11261322

IUPACN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide
SMILESCc1cc(C)cc(NCC(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C33H39F2N3O2/c1-23-17-24(2)19-30(18-23)36-21-32(39)37-20-25-15-16-38(22-25)33(40)6-4-3-5-31(26-7-11-28(34)12-8-26)27-9-13-29(35)14-10-27/h7-14,17-19,25,31,36H,3-6,15-16,20-22H2,1-2H3,(H,37,39)
InChIKeyJRRUXVJFQJXMMG-UHFFFAOYSA-N
MW547.69 g/mol
LogP6.35
Rot. Bonds12

About N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide

N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide (PubChem CID 11261322) has the molecular formula C33H39F2N3O2 and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide
PubChem CID11261322
Molecular FormulaC33H39F2N3O2
Molecular Weight547.69 g/mol
Exact Mass547.30
IUPAC NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide
SMILESCc1cc(C)cc(NCC(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C33H39F2N3O2/c1-23-17-24(2)19-30(18-23)36-21-32(39)37-20-25-15-16-38(22-25)33(40)6-4-3-5-31(26-7-11-28(34)12-8-26)27-9-13-29(35)14-10-27/h7-14,17-19,25,31,36H,3-6,15-16,20-22H2,1-2H3,(H,37,39)
InChIKeyJRRUXVJFQJXMMG-UHFFFAOYSA-N
XLogP6.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
N-{3-[1-(3-{[bis(4-fluorophenyl)acetyl]amino}propyl)-4-piperidinyl]-4-methylphenyl}-2-methylpropanamide
CID 16756072
Deshydroxy LY411575
CID 11476771
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Phenylalaninamide
CID 445370
Phenylalanine derived inhibitor, 11
CID 23647702
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(N-methylacetamido)phenyl]-1-oxobutan-2-aminium
CID 23647710
(2S,3S)-3-{4-[1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridin-3-yl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895733
N-(cyanomethyl)-4-methyl-2-{3-[3-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 11760958
2-(3,5-bis(trifluoromethyl)phenyl)-N-((1r,4r)-4-(3-oxo-4-phenylpiperazin-1-yl)-1-phenylcyclohexyl)propanamide
CID 44408158
(2R)-2-(4-fluoro-3,5-dimethylanilino)-6-[1-(4-fluorophenyl)propylamino]-N-hydroxyhexanamide
CID 57345500

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide?
The IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide (CID 11261322) is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide.
What is the SMILES notation for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide?
The canonical SMILES for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide is Cc1cc(C)cc(NCC(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide?
The InChIKey is JRRUXVJFQJXMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O2/c1-23-17-24(2)19-30(18-23)36-21-32(39)37-20-25-15-16-38(22-25)33(40)6-4-3-5-31(26-7-11-28(34)12-8-26)27-9-13-29(35)14-10-27/h7-14,17-19,25,31,36H,3-6,15-16,20-22H2,1-2H3,(H,37,39).
What are the key properties of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide?
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide has a molecular weight of 547.69 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-2-(3,5-dimethylanilino)acetamide is sourced from PubChem (CID 11261322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).