3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid

C21H21FN2O4 — CID 120551121

IUPAC3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)c(F)c1
InChIInChI=1S/C21H21FN2O4/c22-18-12-15(21(27)28)7-8-17(18)20(26)23-16-10-11-24(13-16)19(25)9-6-14-4-2-1-3-5-14/h1-5,7-8,12,16H,6,9-11,13H2,(H,23,26)(H,27,28)
InChIKeyMZSRFVUCQQIIAH-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.49
Rot. Bonds6

About 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid

3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid (PubChem CID 120551121) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
PubChem CID120551121
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)c(F)c1
InChIInChI=1S/C21H21FN2O4/c22-18-12-15(21(27)28)7-8-17(18)20(26)23-16-10-11-24(13-16)19(25)9-6-14-4-2-1-3-5-14/h1-5,7-8,12,16H,6,9-11,13H2,(H,23,26)(H,27,28)
InChIKeyMZSRFVUCQQIIAH-UHFFFAOYSA-N
XLogP2.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
CID 97066119
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
2-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 119339216
3-ethyl-2,4-dioxo-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1H-quinazoline-7-carboxamide
CID 166216984
7-amino-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]heptanamide
CID 119810962
N-[1-(3-phenylpropanoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108554058
2,2,2-trifluoro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 108548737
(2S,4S)-2-methyl-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]piperidine-4-carboxamide
CID 120637262
1-(dimethylamino)-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
CID 84596884
4-methyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]benzamide
CID 108549141
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2,4-difluorobenzamide
CID 108566527
(3S)-1-(3-phenylpropanoyl)-N-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]piperidine-3-carboxamide
CID 102220745

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid (CID 120551121) is 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is MZSRFVUCQQIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-18-12-15(21(27)28)7-8-17(18)20(26)23-16-10-11-24(13-16)19(25)9-6-14-4-2-1-3-5-14/h1-5,7-8,12,16H,6,9-11,13H2,(H,23,26)(H,27,28).
What are the key properties of 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid?
3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[1-(3-phenylpropanoyl)pyrrolidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 120551121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).