N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide

C27H37FN4O2 — CID 10412346

IUPACN-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OCCCF)CC1)c1ccccn1
InChIInChI=1S/C27H37FN4O2/c28-14-8-22-34-25-12-5-4-11-24(25)31-19-16-30(17-20-31)18-21-32(26-13-6-7-15-29-26)27(33)23-9-2-1-3-10-23/h4-7,11-13,15,23H,1-3,8-10,14,16-22H2
InChIKeyYLLPFNFBGCFMEN-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.56
Rot. Bonds10

About N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide

N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide (PubChem CID 10412346) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
PubChem CID10412346
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC NameN-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OCCCF)CC1)c1ccccn1
InChIInChI=1S/C27H37FN4O2/c28-14-8-22-34-25-12-5-4-11-24(25)31-19-16-30(17-20-31)18-21-32(26-13-6-7-15-29-26)27(33)23-9-2-1-3-10-23/h4-7,11-13,15,23H,1-3,8-10,14,16-22H2
InChIKeyYLLPFNFBGCFMEN-UHFFFAOYSA-N
XLogP4.56
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide?
The IUPAC name of N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide (CID 10412346) is N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide is O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OCCCF)CC1)c1ccccn1.
What is the InChIKey of N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide?
The InChIKey is YLLPFNFBGCFMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O2/c28-14-8-22-34-25-12-5-4-11-24(25)31-19-16-30(17-20-31)18-21-32(26-13-6-7-15-29-26)27(33)23-9-2-1-3-10-23/h4-7,11-13,15,23H,1-3,8-10,14,16-22H2.
What are the key properties of N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide?
N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide has a molecular weight of 468.62 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(3-fluoropropoxy)phenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide is sourced from PubChem (CID 10412346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).