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

C31H30F6N2O2 — CID 11307701

IUPACN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H30F6N2O2/c32-25-9-5-21(6-10-25)28(22-7-11-26(33)12-8-22)3-1-2-4-29(40)39-14-13-20(19-39)18-38-30(41)23-15-24(31(35,36)37)17-27(34)16-23/h5-12,15-17,20,28H,1-4,13-14,18-19H2,(H,38,41)
InChIKeyPLIZMXZJDWJUBZ-UHFFFAOYSA-N
MW576.58 g/mol
LogP7.09
Rot. Bonds10

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

N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 11307701) has the molecular formula C31H30F6N2O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID11307701
Molecular FormulaC31H30F6N2O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H30F6N2O2/c32-25-9-5-21(6-10-25)28(22-7-11-26(33)12-8-22)3-1-2-4-29(40)39-14-13-20(19-39)18-38-30(41)23-15-24(31(35,36)37)17-27(34)16-23/h5-12,15-17,20,28H,1-4,13-14,18-19H2,(H,38,41)
InChIKeyPLIZMXZJDWJUBZ-UHFFFAOYSA-N
XLogP7.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 57.09
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-(4-fluorophenyl)-6-(4-methylphenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123561432
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134422953
N-[[(3R)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 26323586
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60598298
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810
3-fluoro-N-[[(3R)-piperidin-3-yl]methyl]-5-(trifluoromethyl)benzamide
CID 99849672
N-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 123412557
N-[[1-(2-cyclohexylacetyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 45208544
4-fluoro-N-[[(3R)-1-pent-4-enoylpiperidin-3-yl]methyl]benzamide
CID 25479373
N-benzyl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]piperidine-1-carboxamide
CID 45237908
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 11307701) is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(NCC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is PLIZMXZJDWJUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N2O2/c32-25-9-5-21(6-10-25)28(22-7-11-26(33)12-8-22)3-1-2-4-29(40)39-14-13-20(19-39)18-38-30(41)23-15-24(31(35,36)37)17-27(34)16-23/h5-12,15-17,20,28H,1-4,13-14,18-19H2,(H,38,41).
What are the key properties of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 576.58 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11307701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).