N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide

C21H25FN4O2 — CID 23933937

IUPACN-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)NCc1cccc(CNC(=O)N2CCCC2)c1
InChIInChI=1S/C21H25FN4O2/c22-19-8-6-16(7-9-19)13-23-20(27)24-14-17-4-3-5-18(12-17)15-25-21(28)26-10-1-2-11-26/h3-9,12H,1-2,10-11,13-15H2,(H,25,28)(H2,23,24,27)
InChIKeyIBOBOSZUSWVCRP-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.13
Rot. Bonds6

About N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide

N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 23933937) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID23933937
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)NCc1cccc(CNC(=O)N2CCCC2)c1
InChIInChI=1S/C21H25FN4O2/c22-19-8-6-16(7-9-19)13-23-20(27)24-14-17-4-3-5-18(12-17)15-25-21(28)26-10-1-2-11-26/h3-9,12H,1-2,10-11,13-15H2,(H,25,28)(H2,23,24,27)
InChIKeyIBOBOSZUSWVCRP-UHFFFAOYSA-N
XLogP3.13
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 130689649
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N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
N-[[3-[(morpholine-4-carbonylamino)methyl]phenyl]methyl]morpholine-4-carboxamide
CID 118585548
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]azetidine-1-carboxamide
CID 71917764
4-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107696
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 86967117
(3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95088022
4-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108867667
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide (CID 23933937) is N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide is O=C(NCc1ccc(F)cc1)NCc1cccc(CNC(=O)N2CCCC2)c1.
What is the InChIKey of N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is IBOBOSZUSWVCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-19-8-6-16(7-9-19)13-23-20(27)24-14-17-4-3-5-18(12-17)15-25-21(28)26-10-1-2-11-26/h3-9,12H,1-2,10-11,13-15H2,(H,25,28)(H2,23,24,27).
What are the key properties of N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide?
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 23933937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).