2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide

C25H29F3N2O3 — CID 87279057

IUPAC2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide
SMILESCCCOc1ccc(N2CC=C(c3ccc(C(C)NC(=O)C(F)(F)F)cc3)CC2)c(OC)c1
InChIInChI=1S/C25H29F3N2O3/c1-4-15-33-21-9-10-22(23(16-21)32-3)30-13-11-20(12-14-30)19-7-5-18(6-8-19)17(2)29-24(31)25(26,27)28/h5-11,16-17H,4,12-15H2,1-3H3,(H,29,31)
InChIKeyATZOBJCPZVGMSK-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.52
Rot. Bonds8

About 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide

2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide (PubChem CID 87279057) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide
PubChem CID87279057
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide
SMILESCCCOc1ccc(N2CC=C(c3ccc(C(C)NC(=O)C(F)(F)F)cc3)CC2)c(OC)c1
InChIInChI=1S/C25H29F3N2O3/c1-4-15-33-21-9-10-22(23(16-21)32-3)30-13-11-20(12-14-30)19-7-5-18(6-8-19)17(2)29-24(31)25(26,27)28/h5-11,16-17H,4,12-15H2,1-3H3,(H,29,31)
InChIKeyATZOBJCPZVGMSK-UHFFFAOYSA-N
XLogP5.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide (CID 87279057) is 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide is CCCOc1ccc(N2CC=C(c3ccc(C(C)NC(=O)C(F)(F)F)cc3)CC2)c(OC)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide?
The InChIKey is ATZOBJCPZVGMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-4-15-33-21-9-10-22(23(16-21)32-3)30-13-11-20(12-14-30)19-7-5-18(6-8-19)17(2)29-24(31)25(26,27)28/h5-11,16-17H,4,12-15H2,1-3H3,(H,29,31).
What are the key properties of 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide has a molecular weight of 462.51 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[4-[1-(2-methoxy-4-propoxyphenyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 87279057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).