1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C27H34ClF3N4O5S — CID 18539142

IUPAC1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Oc3nccs3)CC2)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33ClN4O3S.C2HF3O2/c1-19(31)29-15-6-20(7-16-29)24(32)30(22-5-2-4-21(26)18-22)12-3-11-28-13-8-23(9-14-28)33-25-27-10-17-34-25;3-2(4,5)1(6)7/h2,4-5,10,17-18,20,23H,3,6-9,11-16H2,1H3;(H,6,7)
InChIKeyVMDLDJXFZHUBRK-UHFFFAOYSA-N
MW619.11 g/mol
LogP4.95
Rot. Bonds8

About 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18539142) has the molecular formula C27H34ClF3N4O5S and a molecular weight of 619.11 g/mol. Its IUPAC name is 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID18539142
Molecular FormulaC27H34ClF3N4O5S
Molecular Weight619.11 g/mol
Exact Mass618.19
IUPAC Name1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Oc3nccs3)CC2)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H33ClN4O3S.C2HF3O2/c1-19(31)29-15-6-20(7-16-29)24(32)30(22-5-2-4-21(26)18-22)12-3-11-28-13-8-23(9-14-28)33-25-27-10-17-34-25;3-2(4,5)1(6)7/h2,4-5,10,17-18,20,23H,3,6-9,11-16H2,1H3;(H,6,7)
InChIKeyVMDLDJXFZHUBRK-UHFFFAOYSA-N
XLogP4.95
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18539142) is 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Oc3nccs3)CC2)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMDLDJXFZHUBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O3S.C2HF3O2/c1-19(31)29-15-6-20(7-16-29)24(32)30(22-5-2-4-21(26)18-22)12-3-11-28-13-8-23(9-14-28)33-25-27-10-17-34-25;3-2(4,5)1(6)7/h2,4-5,10,17-18,20,23H,3,6-9,11-16H2,1H3;(H,6,7).
What are the key properties of 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.11 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18539142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).