3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one

C27H34ClFN4O4 — CID 88872844

IUPAC3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(CF)c4)CC3)CC2)ccc1N=O
InChIInChI=1S/C27H34ClFN4O4/c1-2-36-26-18-23(4-6-25(26)30-35)37-22-7-11-33(12-8-22)27(34)9-10-31-13-15-32(16-14-31)21-3-5-24(28)20(17-21)19-29/h3-6,17-18,22H,2,7-16,19H2,1H3
InChIKeyLIIDHERTAPHGEM-UHFFFAOYSA-N
MW533.04 g/mol
LogP5.19
Rot. Bonds10

About 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one

3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 88872844) has the molecular formula C27H34ClFN4O4 and a molecular weight of 533.04 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one
PubChem CID88872844
Molecular FormulaC27H34ClFN4O4
Molecular Weight533.04 g/mol
Exact Mass532.23
IUPAC Name3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(CF)c4)CC3)CC2)ccc1N=O
InChIInChI=1S/C27H34ClFN4O4/c1-2-36-26-18-23(4-6-25(26)30-35)37-22-7-11-33(12-8-22)27(34)9-10-31-13-15-32(16-14-31)21-3-5-24(28)20(17-21)19-29/h3-6,17-18,22H,2,7-16,19H2,1H3
InChIKeyLIIDHERTAPHGEM-UHFFFAOYSA-N
XLogP5.19
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.04
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one (CID 88872844) is 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one is CCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(CF)c4)CC3)CC2)ccc1N=O.
What is the InChIKey of 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is LIIDHERTAPHGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN4O4/c1-2-36-26-18-23(4-6-25(26)30-35)37-22-7-11-33(12-8-22)27(34)9-10-31-13-15-32(16-14-31)21-3-5-24(28)20(17-21)19-29/h3-6,17-18,22H,2,7-16,19H2,1H3.
What are the key properties of 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one?
3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 533.04 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(fluoromethyl)phenyl]piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 88872844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).