1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide

C29H38ClFN4O4S — CID 118727180

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H38ClFN4O4S/c1-21-5-8-26(19-28(21)30)35(29(37)24-11-15-33(16-12-24)23(3)36)14-4-13-32-17-18-34(20-22(32)2)40(38,39)27-9-6-25(31)7-10-27/h5-10,19,22,24H,4,11-18,20H2,1-3H3
InChIKeySLYIYGVSFHAPKU-UHFFFAOYSA-N
MW593.17 g/mol
LogP4.16
Rot. Bonds8

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 118727180) has the molecular formula C29H38ClFN4O4S and a molecular weight of 593.17 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID118727180
Molecular FormulaC29H38ClFN4O4S
Molecular Weight593.17 g/mol
Exact Mass592.23
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H38ClFN4O4S/c1-21-5-8-26(19-28(21)30)35(29(37)24-11-15-33(16-12-24)23(3)36)14-4-13-32-17-18-34(20-22(32)2)40(38,39)27-9-6-25(31)7-10-27/h5-10,19,22,24H,4,11-18,20H2,1-3H3
InChIKeySLYIYGVSFHAPKU-UHFFFAOYSA-N
XLogP4.16
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.17
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide (CID 118727180) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2C)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is SLYIYGVSFHAPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4O4S/c1-21-5-8-26(19-28(21)30)35(29(37)24-11-15-33(16-12-24)23(3)36)14-4-13-32-17-18-34(20-22(32)2)40(38,39)27-9-6-25(31)7-10-27/h5-10,19,22,24H,4,11-18,20H2,1-3H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 593.17 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorophenyl)sulfonyl-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 118727180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).