2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide

C20H20Cl2N4O — CID 45267765

IUPAC2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CC(N)=O)C2)cc1Cl
InChIInChI=1S/C20H20Cl2N4O/c21-18-4-2-1-3-15(18)11-26(16-6-5-14(10-23)19(22)9-16)17-7-8-25(12-17)13-20(24)27/h1-6,9,17H,7-8,11-13H2,(H2,24,27)/t17-/m0/s1
InChIKeyULUDAFJWDUXIQI-KRWDZBQOSA-N
MW403.31 g/mol
LogP3.43
Rot. Bonds6

About 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide

2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide (PubChem CID 45267765) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide
PubChem CID45267765
Molecular FormulaC20H20Cl2N4O
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CC(N)=O)C2)cc1Cl
InChIInChI=1S/C20H20Cl2N4O/c21-18-4-2-1-3-15(18)11-26(16-6-5-14(10-23)19(22)9-16)17-7-8-25(12-17)13-20(24)27/h1-6,9,17H,7-8,11-13H2,(H2,24,27)/t17-/m0/s1
InChIKeyULUDAFJWDUXIQI-KRWDZBQOSA-N
XLogP3.43
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide (CID 45267765) is 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide is N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CC(N)=O)C2)cc1Cl.
What is the InChIKey of 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide?
The InChIKey is ULUDAFJWDUXIQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c21-18-4-2-1-3-15(18)11-26(16-6-5-14(10-23)19(22)9-16)17-7-8-25(12-17)13-20(24)27/h1-6,9,17H,7-8,11-13H2,(H2,24,27)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide?
2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide has a molecular weight of 403.31 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-chloro-N-[(2-chlorophenyl)methyl]-4-cyanoanilino]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 45267765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).