N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C33H33F7N2O2 — CID 123561432

IUPACN-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(C(CCCCC(=O)N2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H33F7N2O2/c1-21-6-8-23(9-7-21)29(24-10-12-28(34)13-11-24)4-2-3-5-30(43)42-15-14-22(20-42)19-41-31(44)25-16-26(32(35,36)37)18-27(17-25)33(38,39)40/h6-13,16-18,22,29H,2-5,14-15,19-20H2,1H3,(H,41,44)
InChIKeyDFUQSFDBTYUAIV-UHFFFAOYSA-N
MW622.63 g/mol
LogP8.14
Rot. Bonds10

About N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 123561432) has the molecular formula C33H33F7N2O2 and a molecular weight of 622.63 g/mol. Its IUPAC name is N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID123561432
Molecular FormulaC33H33F7N2O2
Molecular Weight622.63 g/mol
Exact Mass622.24
IUPAC NameN-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(C(CCCCC(=O)N2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c2ccc(F)cc2)cc1
InChIInChI=1S/C33H33F7N2O2/c1-21-6-8-23(9-7-21)29(24-10-12-28(34)13-11-24)4-2-3-5-30(43)42-15-14-22(20-42)19-41-31(44)25-16-26(32(35,36)37)18-27(17-25)33(38,39)40/h6-13,16-18,22,29H,2-5,14-15,19-20H2,1H3,(H,41,44)
InChIKeyDFUQSFDBTYUAIV-UHFFFAOYSA-N
XLogP8.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 58.14
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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Related Compounds

N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 11307701
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60598298
N-[[(3R)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 26323586
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 16919018
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810
N-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123412557
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
N-[[1-(2-cyclohexylacetyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 45208544
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 90567505
4-fluoro-N-[[(3S)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]methyl]benzamide
CID 42286302
4-fluoro-N-[[(3R)-1-pent-4-enoylpiperidin-3-yl]methyl]benzamide
CID 25479373

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 123561432) is N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(C(CCCCC(=O)N2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DFUQSFDBTYUAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F7N2O2/c1-21-6-8-23(9-7-21)29(24-10-12-28(34)13-11-24)4-2-3-5-30(43)42-15-14-22(20-42)19-41-31(44)25-16-26(32(35,36)37)18-27(17-25)33(38,39)40/h6-13,16-18,22,29H,2-5,14-15,19-20H2,1H3,(H,41,44).
What are the key properties of N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 622.63 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 123561432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).