N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide

C21H25FN4O2 — CID 74249456

IUPACN-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1cc(NC(=O)NCc2cccc(CN3CCCC3)c2)ccc1F
InChIInChI=1S/C21H25FN4O2/c1-15(27)24-20-12-18(7-8-19(20)22)25-21(28)23-13-16-5-4-6-17(11-16)14-26-9-2-3-10-26/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,24,27)(H2,23,25,28)
InChIKeyBQUPFEKZYZKLPH-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.70
Rot. Bonds6

About N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide

N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide (PubChem CID 74249456) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
PubChem CID74249456
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1cc(NC(=O)NCc2cccc(CN3CCCC3)c2)ccc1F
InChIInChI=1S/C21H25FN4O2/c1-15(27)24-20-12-18(7-8-19(20)22)25-21(28)23-13-16-5-4-6-17(11-16)14-26-9-2-3-10-26/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,24,27)(H2,23,25,28)
InChIKeyBQUPFEKZYZKLPH-UHFFFAOYSA-N
XLogP3.70
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
1-(5-methyl-1,2-oxazol-3-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886891
1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504529
1-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 52504531
1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(4-propylphenyl)urea
CID 112838284
1-(3,4-difluorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47194938
N-[3-[[4-(dimethylamino)-3-fluorophenyl]methylcarbamoylamino]-4-fluorophenyl]acetamide
CID 86871223
N-[2-fluoro-5-[(2-hydroxy-3-methoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 56801848
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
N-[5-[(3-chlorophenyl)methylamino]-2-fluorophenyl]acetamide
CID 60928498
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454985

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide?
The IUPAC name of N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide (CID 74249456) is N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide is CC(=O)Nc1cc(NC(=O)NCc2cccc(CN3CCCC3)c2)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide?
The InChIKey is BQUPFEKZYZKLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-15(27)24-20-12-18(7-8-19(20)22)25-21(28)23-13-16-5-4-6-17(11-16)14-26-9-2-3-10-26/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,24,27)(H2,23,25,28).
What are the key properties of N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide?
N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide is sourced from PubChem (CID 74249456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).