N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide

C28H26Cl2N4O3 — CID 10165656

IUPACN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
SMILESN#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1
InChIInChI=1S/C28H26Cl2N4O3/c29-23-11-24(30)13-25(12-23)32-27(36)17-34(28(37)18-33-9-8-26(35)16-33)15-19-4-6-21(7-5-19)22-3-1-2-20(10-22)14-31/h1-7,10-13,26,35H,8-9,15-18H2,(H,32,36)/t26-/m0/s1
InChIKeySXVNAXRSGNGEAG-SANMLTNESA-N
MW537.45 g/mol
LogP4.57
Rot. Bonds8

About N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide

N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide (PubChem CID 10165656) has the molecular formula C28H26Cl2N4O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
PubChem CID10165656
Molecular FormulaC28H26Cl2N4O3
Molecular Weight537.45 g/mol
Exact Mass536.14
IUPAC NameN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
SMILESN#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1
InChIInChI=1S/C28H26Cl2N4O3/c29-23-11-24(30)13-25(12-23)32-27(36)17-34(28(37)18-33-9-8-26(35)16-33)15-19-4-6-21(7-5-19)22-3-1-2-20(10-22)14-31/h1-7,10-13,26,35H,8-9,15-18H2,(H,32,36)/t26-/m0/s1
InChIKeySXVNAXRSGNGEAG-SANMLTNESA-N
XLogP4.57
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide?
The IUPAC name of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide (CID 10165656) is N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide is N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1.
What is the InChIKey of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide?
The InChIKey is SXVNAXRSGNGEAG-SANMLTNESA-N. The full InChI is InChI=1S/C28H26Cl2N4O3/c29-23-11-24(30)13-25(12-23)32-27(36)17-34(28(37)18-33-9-8-26(35)16-33)15-19-4-6-21(7-5-19)22-3-1-2-20(10-22)14-31/h1-7,10-13,26,35H,8-9,15-18H2,(H,32,36)/t26-/m0/s1.
What are the key properties of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide?
N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide has a molecular weight of 537.45 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 10165656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).