2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal

C27H27F3N4O3 — CID 174688678

IUPAC2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal
SMILESCC(C=O)N1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C27H27F3N4O3/c1-18(16-35)33-10-12-34(13-11-33)26(36)20-8-6-19(7-9-20)22-14-24(25(31)32-15-22)37-17-21-4-2-3-5-23(21)27(28,29)30/h2-9,14-16,18H,10-13,17H2,1H3,(H2,31,32)
InChIKeyLRMGXACSCDNOPR-UHFFFAOYSA-N
MW512.53 g/mol
LogP4.27
Rot. Bonds7

About 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal

2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal (PubChem CID 174688678) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal
PubChem CID174688678
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal
SMILESCC(C=O)N1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C27H27F3N4O3/c1-18(16-35)33-10-12-34(13-11-33)26(36)20-8-6-19(7-9-20)22-14-24(25(31)32-15-22)37-17-21-4-2-3-5-23(21)27(28,29)30/h2-9,14-16,18H,10-13,17H2,1H3,(H2,31,32)
InChIKeyLRMGXACSCDNOPR-UHFFFAOYSA-N
XLogP4.27
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal?
The IUPAC name of 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal (CID 174688678) is 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal.
What is the SMILES notation for 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal?
The canonical SMILES for 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal is CC(C=O)N1CCN(C(=O)c2ccc(-c3cnc(N)c(OCc4ccccc4C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal?
The InChIKey is LRMGXACSCDNOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-18(16-35)33-10-12-34(13-11-33)26(36)20-8-6-19(7-9-20)22-14-24(25(31)32-15-22)37-17-21-4-2-3-5-23(21)27(28,29)30/h2-9,14-16,18H,10-13,17H2,1H3,(H2,31,32).
What are the key properties of 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal?
2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal has a molecular weight of 512.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-amino-5-[[2-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]benzoyl]piperazin-1-yl]propanal is sourced from PubChem (CID 174688678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).