5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

C25H30Cl2FN3O3S — CID 118110597

IUPAC5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@@H]1CN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCN1[C@H](C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H30Cl2FN3O3S/c1-15-13-30(6-7-31(15)16(2)18-8-20(26)11-21(27)9-18)14-19-10-24(28)23(12-22(19)17-4-5-17)25(32)29-35(3,33)34/h8-12,15-17H,4-7,13-14H2,1-3H3,(H,29,32)/t15-,16-/m1/s1
InChIKeyMLDVHUWRYKAKQF-HZPDHXFCSA-N
MW542.50 g/mol
LogP4.97
Rot. Bonds7

About 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110597) has the molecular formula C25H30Cl2FN3O3S and a molecular weight of 542.50 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110597
Molecular FormulaC25H30Cl2FN3O3S
Molecular Weight542.50 g/mol
Exact Mass541.14
IUPAC Name5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@@H]1CN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCN1[C@H](C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H30Cl2FN3O3S/c1-15-13-30(6-7-31(15)16(2)18-8-20(26)11-21(27)9-18)14-19-10-24(28)23(12-22(19)17-4-5-17)25(32)29-35(3,33)34/h8-12,15-17H,4-7,13-14H2,1-3H3,(H,29,32)/t15-,16-/m1/s1
InChIKeyMLDVHUWRYKAKQF-HZPDHXFCSA-N
XLogP4.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (CID 118110597) is 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is C[C@@H]1CN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCN1[C@H](C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is MLDVHUWRYKAKQF-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H30Cl2FN3O3S/c1-15-13-30(6-7-31(15)16(2)18-8-20(26)11-21(27)9-18)14-19-10-24(28)23(12-22(19)17-4-5-17)25(32)29-35(3,33)34/h8-12,15-17H,4-7,13-14H2,1-3H3,(H,29,32)/t15-,16-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 542.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(3R)-4-[(1R)-1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).