N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide

C29H27F3N2O2 — CID 139248059

IUPACN,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)C(=O)c1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27F3N2O2/c1-3-33(4-2)27(35)23-17-11-18-24(29(30,31)32)26(23)34-20-12-19-25(34)28(36,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-20,36H,3-4H2,1-2H3
InChIKeyHLVGZMAVAPXLFV-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.26
Rot. Bonds7

About N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide

N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide (PubChem CID 139248059) has the molecular formula C29H27F3N2O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
PubChem CID139248059
Molecular FormulaC29H27F3N2O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC NameN,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)C(=O)c1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27F3N2O2/c1-3-33(4-2)27(35)23-17-11-18-24(29(30,31)32)26(23)34-20-12-19-25(34)28(36,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-20,36H,3-4H2,1-2H3
InChIKeyHLVGZMAVAPXLFV-UHFFFAOYSA-N
XLogP6.26
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide (CID 139248059) is N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide is CCN(CC)C(=O)c1cccc(C(F)(F)F)c1-n1cccc1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is HLVGZMAVAPXLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O2/c1-3-33(4-2)27(35)23-17-11-18-24(29(30,31)32)26(23)34-20-12-19-25(34)28(36,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-20,36H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide?
N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 492.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 139248059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).