N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid

C25H32FN3O4 — CID 171991869

IUPACN-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid
SMILESCc1ccc(C(=O)NC[C@@H]2CC[C@H](CC(=O)NCCc3cccc(F)c3)N2C)cc1.O=CO
InChIInChI=1S/C24H30FN3O2.CH2O2/c1-17-6-8-19(9-7-17)24(30)27-16-22-11-10-21(28(22)2)15-23(29)26-13-12-18-4-3-5-20(25)14-18;2-1-3/h3-9,14,21-22H,10-13,15-16H2,1-2H3,(H,26,29)(H,27,30);1H,(H,2,3)/t21-,22+;/m1./s1
InChIKeyDLRIQFCLGYHTSC-NSLUPJTDSA-N
MW457.55 g/mol
LogP2.78
Rot. Bonds8

About N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid

N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid (PubChem CID 171991869) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid
PubChem CID171991869
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC NameN-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid
SMILESCc1ccc(C(=O)NC[C@@H]2CC[C@H](CC(=O)NCCc3cccc(F)c3)N2C)cc1.O=CO
InChIInChI=1S/C24H30FN3O2.CH2O2/c1-17-6-8-19(9-7-17)24(30)27-16-22-11-10-21(28(22)2)15-23(29)26-13-12-18-4-3-5-20(25)14-18;2-1-3/h3-9,14,21-22H,10-13,15-16H2,1-2H3,(H,26,29)(H,27,30);1H,(H,2,3)/t21-,22+;/m1./s1
InChIKeyDLRIQFCLGYHTSC-NSLUPJTDSA-N
XLogP2.78
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 60868325
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N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid
CID 171992221
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4-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051887
4-amino-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 43565816
N-[2-(3-fluorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 31738193
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide
CID 166615612
formic acid;N-[[(2S,5R)-1-methyl-5-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrimidine-4-carboxamide
CID 172911446
N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide
CID 171387878
3-bromo-N-[2-(3-fluorophenyl)ethyl]-5-methylbenzamide
CID 104851939
N-ethyl-2-[2-(3-fluorophenyl)ethylamino]acetamide
CID 43401960

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid?
The IUPAC name of N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid (CID 171991869) is N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid.
What is the SMILES notation for N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid?
The canonical SMILES for N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid is Cc1ccc(C(=O)NC[C@@H]2CC[C@H](CC(=O)NCCc3cccc(F)c3)N2C)cc1.O=CO.
What is the InChIKey of N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid?
The InChIKey is DLRIQFCLGYHTSC-NSLUPJTDSA-N. The full InChI is InChI=1S/C24H30FN3O2.CH2O2/c1-17-6-8-19(9-7-17)24(30)27-16-22-11-10-21(28(22)2)15-23(29)26-13-12-18-4-3-5-20(25)14-18;2-1-3/h3-9,14,21-22H,10-13,15-16H2,1-2H3,(H,26,29)(H,27,30);1H,(H,2,3)/t21-,22+;/m1./s1.
What are the key properties of N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid?
N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid has a molecular weight of 457.55 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]-4-methylbenzamide;formic acid is sourced from PubChem (CID 171991869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).