1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide

C28H35Cl2FN4O2 — CID 11693007

IUPAC1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Nc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2FN4O2/c1-20(36)34-17-9-21(10-18-34)28(37)35(25-7-8-26(29)27(30)19-25)14-2-13-33-15-11-24(12-16-33)32-23-5-3-22(31)4-6-23/h3-8,19,21,24,32H,2,9-18H2,1H3
InChIKeyAQKXSWOKSKKJQI-UHFFFAOYSA-N
MW549.52 g/mol
LogP5.69
Rot. Bonds8

About 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 11693007) has the molecular formula C28H35Cl2FN4O2 and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID11693007
Molecular FormulaC28H35Cl2FN4O2
Molecular Weight549.52 g/mol
Exact Mass548.21
IUPAC Name1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Nc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H35Cl2FN4O2/c1-20(36)34-17-9-21(10-18-34)28(37)35(25-7-8-26(29)27(30)19-25)14-2-13-33-15-11-24(12-16-33)32-23-5-3-22(31)4-6-23/h3-8,19,21,24,32H,2,9-18H2,1H3
InChIKeyAQKXSWOKSKKJQI-UHFFFAOYSA-N
XLogP5.69
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 11693007) is 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Nc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is AQKXSWOKSKKJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2FN4O2/c1-20(36)34-17-9-21(10-18-34)28(37)35(25-7-8-26(29)27(30)19-25)14-2-13-33-15-11-24(12-16-33)32-23-5-3-22(31)4-6-23/h3-8,19,21,24,32H,2,9-18H2,1H3.
What are the key properties of 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 549.52 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3,4-dichlorophenyl)-N-[3-[4-(4-fluoroanilino)piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 11693007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).