N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide

C21H25FN4O2 — CID 72907858

IUPACN-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(NC(=O)NCC2CCN(c3ccccc3C)C2)c1
InChIInChI=1S/C21H25FN4O2/c1-14-5-3-4-6-20(14)26-10-9-16(13-26)12-23-21(28)25-19-11-17(24-15(2)27)7-8-18(19)22/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKeyILYDVIWIIHDPMY-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.74
Rot. Bonds5

About N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide

N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide (PubChem CID 72907858) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide
PubChem CID72907858
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(F)c(NC(=O)NCC2CCN(c3ccccc3C)C2)c1
InChIInChI=1S/C21H25FN4O2/c1-14-5-3-4-6-20(14)26-10-9-16(13-26)12-23-21(28)25-19-11-17(24-15(2)27)7-8-18(19)22/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKeyILYDVIWIIHDPMY-UHFFFAOYSA-N
XLogP3.74
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
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CID 95157772
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
CID 125129833
6-methyl-N-[[1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-oxopyran-2-carboxamide
CID 91777956
[1-[2-fluoro-4-(propan-2-ylamino)phenyl]pyrrolidin-3-yl]methylcarbamic acid
CID 21105637
1-(3,4-dimethylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 22430495
N-[[1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-morpholin-4-ylbenzamide
CID 131890040
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 56799390
4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid
CID 122014965
1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea
CID 95698098
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide?
The IUPAC name of N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide (CID 72907858) is N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(F)c(NC(=O)NCC2CCN(c3ccccc3C)C2)c1.
What is the InChIKey of N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide?
The InChIKey is ILYDVIWIIHDPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14-5-3-4-6-20(14)26-10-9-16(13-26)12-23-21(28)25-19-11-17(24-15(2)27)7-8-18(19)22/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,27)(H2,23,25,28).
What are the key properties of N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide?
N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide is sourced from PubChem (CID 72907858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).