N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide

C21H21FN2O — CID 97028181

IUPACN-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide
SMILESCCN(C(=O)c1cccc(-n2cccc2)c1)[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O/c1-3-24(16(2)17-9-11-19(22)12-10-17)21(25)18-7-6-8-20(15-18)23-13-4-5-14-23/h4-16H,3H2,1-2H3/t16-/m1/s1
InChIKeyKHQABQISFAXEJO-MRXNPFEDSA-N
MW336.41 g/mol
LogP4.84
Rot. Bonds5

About N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide

N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide (PubChem CID 97028181) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide
PubChem CID97028181
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC NameN-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide
SMILESCCN(C(=O)c1cccc(-n2cccc2)c1)[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O/c1-3-24(16(2)17-9-11-19(22)12-10-17)21(25)18-7-6-8-20(15-18)23-13-4-5-14-23/h4-16H,3H2,1-2H3/t16-/m1/s1
InChIKeyKHQABQISFAXEJO-MRXNPFEDSA-N
XLogP4.84
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 51959885
N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 60794877
N-ethyl-N-(3-methylphenyl)-3-pyrrol-1-ylbenzamide
CID 110295328
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
1-ethyl-1-[1-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 87037661
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-4-methylpentanamide
CID 78892655
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-3-oxobutanamide
CID 54876478
N-(3-amino-3-oxopropyl)-N-methyl-3-pyrrol-1-ylbenzamide
CID 146087449
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
5-bromo-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-4-methylthiophene-2-carboxamide
CID 79987861
N-ethyl-3-fluoro-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715400
3-chloro-N-ethyl-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 54875564

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide?
The IUPAC name of N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide (CID 97028181) is N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide?
The canonical SMILES for N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide is CCN(C(=O)c1cccc(-n2cccc2)c1)[C@H](C)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide?
The InChIKey is KHQABQISFAXEJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-3-24(16(2)17-9-11-19(22)12-10-17)21(25)18-7-6-8-20(15-18)23-13-4-5-14-23/h4-16H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide?
N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide has a molecular weight of 336.41 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-pyrrol-1-ylbenzamide is sourced from PubChem (CID 97028181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).