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

C32H30F8N2O2 — CID 11296572

IUPACN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F8N2O2/c33-26-9-5-21(6-10-26)28(22-7-11-27(34)12-8-22)3-1-2-4-29(43)42-14-13-20(19-42)18-41-30(44)23-15-24(31(35,36)37)17-25(16-23)32(38,39)40/h5-12,15-17,20,28H,1-4,13-14,18-19H2,(H,41,44)
InChIKeyHGCZQSGYYYCBCL-UHFFFAOYSA-N
MW626.59 g/mol
LogP7.97
Rot. Bonds10

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

N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 11296572) has the molecular formula C32H30F8N2O2 and a molecular weight of 626.59 g/mol. Its IUPAC name is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID11296572
Molecular FormulaC32H30F8N2O2
Molecular Weight626.59 g/mol
Exact Mass626.22
IUPAC NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F8N2O2/c33-26-9-5-21(6-10-26)28(22-7-11-27(34)12-8-22)3-1-2-4-29(43)42-14-13-20(19-42)18-41-30(44)23-15-24(31(35,36)37)17-25(16-23)32(38,39)40/h5-12,15-17,20,28H,1-4,13-14,18-19H2,(H,41,44)
InChIKeyHGCZQSGYYYCBCL-UHFFFAOYSA-N
XLogP7.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 57.97
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 N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 11296572) is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCC1CCN(C(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is HGCZQSGYYYCBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F8N2O2/c33-26-9-5-21(6-10-26)28(22-7-11-27(34)12-8-22)3-1-2-4-29(43)42-14-13-20(19-42)18-41-30(44)23-15-24(31(35,36)37)17-25(16-23)32(38,39)40/h5-12,15-17,20,28H,1-4,13-14,18-19H2,(H,41,44).
What are the key properties of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 626.59 g/mol, XLogP of 7.97, 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]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 11296572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).