1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide

C30H37ClFN3O3 — CID 18538569

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C30H37ClFN3O3/c1-21-4-9-27(20-28(21)31)35(30(38)25-12-18-34(19-13-25)22(2)36)15-3-14-33-16-10-24(11-17-33)29(37)23-5-7-26(32)8-6-23/h4-9,20,24-25H,3,10-19H2,1-2H3
InChIKeyYYUDUYBFFSEUQS-UHFFFAOYSA-N
MW542.10 g/mol
LogP5.36
Rot. Bonds8

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 18538569) has the molecular formula C30H37ClFN3O3 and a molecular weight of 542.10 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID18538569
Molecular FormulaC30H37ClFN3O3
Molecular Weight542.10 g/mol
Exact Mass541.25
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C30H37ClFN3O3/c1-21-4-9-27(20-28(21)31)35(30(38)25-12-18-34(19-13-25)22(2)36)15-3-14-33-16-10-24(11-17-33)29(37)23-5-7-26(32)8-6-23/h4-9,20,24-25H,3,10-19H2,1-2H3
InChIKeyYYUDUYBFFSEUQS-UHFFFAOYSA-N
XLogP5.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 18538569) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is YYUDUYBFFSEUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN3O3/c1-21-4-9-27(20-28(21)31)35(30(38)25-12-18-34(19-13-25)22(2)36)15-3-14-33-16-10-24(11-17-33)29(37)23-5-7-26(32)8-6-23/h4-9,20,24-25H,3,10-19H2,1-2H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 542.10 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 18538569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).