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N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide

C35H42FN3O4S — CID 159839257

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESCCN1CCN(C(=O)[C@H](CS(=O)(=O)CCCC2(C)C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H42FN3O4S/c1-3-38-19-21-39(22-20-38)34(41)32(37-33(40)29-12-10-27(11-13-29)26-8-5-4-6-9-26)25-44(42,43)23-7-18-35(2)24-31(35)28-14-16-30(36)17-15-28/h4-6,8-17,31-32H,3,7,18-25H2,1-2H3,(H,37,40)/t31-,32-,35?/m0/s1
InChIKeyKDJVOLRNAPGNOY-SVYHFPLZSA-N
MW619.80 g/mol
LogP5.14
Rot. Bonds12

About N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide

N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide (PubChem CID 159839257) has the molecular formula C35H42FN3O4S and a molecular weight of 619.80 g/mol. Its IUPAC name is N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide
PubChem CID159839257
Molecular FormulaC35H42FN3O4S
Molecular Weight619.80 g/mol
Exact Mass619.29
IUPAC NameN-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESCCN1CCN(C(=O)[C@H](CS(=O)(=O)CCCC2(C)C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H42FN3O4S/c1-3-38-19-21-39(22-20-38)34(41)32(37-33(40)29-12-10-27(11-13-29)26-8-5-4-6-9-26)25-44(42,43)23-7-18-35(2)24-31(35)28-14-16-30(36)17-15-28/h4-6,8-17,31-32H,3,7,18-25H2,1-2H3,(H,37,40)/t31-,32-,35?/m0/s1
InChIKeyKDJVOLRNAPGNOY-SVYHFPLZSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide (CID 159839257) is N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide is CCN1CCN(C(=O)[C@H](CS(=O)(=O)CCCC2(C)C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide?
The InChIKey is KDJVOLRNAPGNOY-SVYHFPLZSA-N. The full InChI is InChI=1S/C35H42FN3O4S/c1-3-38-19-21-39(22-20-38)34(41)32(37-33(40)29-12-10-27(11-13-29)26-8-5-4-6-9-26)25-44(42,43)23-7-18-35(2)24-31(35)28-14-16-30(36)17-15-28/h4-6,8-17,31-32H,3,7,18-25H2,1-2H3,(H,37,40)/t31-,32-,35?/m0/s1.
What are the key properties of N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide?
N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide has a molecular weight of 619.80 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 159839257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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