N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

C35H45FN4O3S — CID 57395178

IUPACN-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3cccc(F)c3)CC2)CC1
InChIInChI=1S/C35H45FN4O3S/c1-3-40(35(41)26-28-12-14-33(15-13-28)44(2,42)43)31-16-19-37(20-17-31)21-18-34(29-8-5-4-6-9-29)39-24-22-38(23-25-39)32-11-7-10-30(36)27-32/h4-15,27,31,34H,3,16-26H2,1-2H3
InChIKeyXXWFSNOROXVFAO-UHFFFAOYSA-N
MW620.84 g/mol
LogP5.04
Rot. Bonds11

About N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 57395178) has the molecular formula C35H45FN4O3S and a molecular weight of 620.84 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID57395178
Molecular FormulaC35H45FN4O3S
Molecular Weight620.84 g/mol
Exact Mass620.32
IUPAC NameN-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3cccc(F)c3)CC2)CC1
InChIInChI=1S/C35H45FN4O3S/c1-3-40(35(41)26-28-12-14-33(15-13-28)44(2,42)43)31-16-19-37(20-17-31)21-18-34(29-8-5-4-6-9-29)39-24-22-38(23-25-39)32-11-7-10-30(36)27-32/h4-15,27,31,34H,3,16-26H2,1-2H3
InChIKeyXXWFSNOROXVFAO-UHFFFAOYSA-N
XLogP5.04
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 57395178) is N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(c3cccc(F)c3)CC2)CC1.
What is the InChIKey of N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is XXWFSNOROXVFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN4O3S/c1-3-40(35(41)26-28-12-14-33(15-13-28)44(2,42)43)31-16-19-37(20-17-31)21-18-34(29-8-5-4-6-9-29)39-24-22-38(23-25-39)32-11-7-10-30(36)27-32/h4-15,27,31,34H,3,16-26H2,1-2H3.
What are the key properties of N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 620.84 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[3-[4-(3-fluorophenyl)piperazin-1-yl]-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 57395178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).