1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine

C24H36ClF3N4O2 — CID 142148892

IUPAC1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine
SMILESCC(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CC(N)C(F)(F)F.CC(C)C1CCNC1
InChIInChI=1S/C17H21ClF3N3O2.C7H15N/c1-10(25)24-6-2-3-14(24)16(26)23-9-12-7-13(18)5-4-11(12)8-15(22)17(19,20)21;1-6(2)7-3-4-8-5-7/h4-5,7,14-15H,2-3,6,8-9,22H2,1H3,(H,23,26);6-8H,3-5H2,1-2H3
InChIKeyKVDZJCYIVGGGHT-UHFFFAOYSA-N
MW505.03 g/mol
LogP3.65
Rot. Bonds6

About 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine

1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine (PubChem CID 142148892) has the molecular formula C24H36ClF3N4O2 and a molecular weight of 505.03 g/mol. Its IUPAC name is 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine
PubChem CID142148892
Molecular FormulaC24H36ClF3N4O2
Molecular Weight505.03 g/mol
Exact Mass504.25
IUPAC Name1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine
SMILESCC(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CC(N)C(F)(F)F.CC(C)C1CCNC1
InChIInChI=1S/C17H21ClF3N3O2.C7H15N/c1-10(25)24-6-2-3-14(24)16(26)23-9-12-7-13(18)5-4-11(12)8-15(22)17(19,20)21;1-6(2)7-3-4-8-5-7/h4-5,7,14-15H,2-3,6,8-9,22H2,1H3,(H,23,26);6-8H,3-5H2,1-2H3
InChIKeyKVDZJCYIVGGGHT-UHFFFAOYSA-N
XLogP3.65
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.03
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
CID 10227132
1-acetyl-N-[(5-chloro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 119044208
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 47162787
N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
CID 142148870
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10139278
(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764934
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 59038233

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine?
The IUPAC name of 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine (CID 142148892) is 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine?
The canonical SMILES for 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine is CC(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CC(N)C(F)(F)F.CC(C)C1CCNC1.
What is the InChIKey of 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine?
The InChIKey is KVDZJCYIVGGGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N3O2.C7H15N/c1-10(25)24-6-2-3-14(24)16(26)23-9-12-7-13(18)5-4-11(12)8-15(22)17(19,20)21;1-6(2)7-3-4-8-5-7/h4-5,7,14-15H,2-3,6,8-9,22H2,1H3,(H,23,26);6-8H,3-5H2,1-2H3.
What are the key properties of 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine?
1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine has a molecular weight of 505.03 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[[2-(2-amino-3,3,3-trifluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide;3-propan-2-ylpyrrolidine is sourced from PubChem (CID 142148892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).