2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide

C29H25F8N3O2 — CID 91148577

IUPAC2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25F8N3O2/c30-23-5-1-19(2-6-23)27(20-3-7-24(31)8-4-20)42-39-25-9-11-40(12-10-25)17-26(41)38-16-18-13-21(28(32,33)34)15-22(14-18)29(35,36)37/h1-9,13-15,27,39H,10-12,16-17H2,(H,38,41)
InChIKeyTZGZDVAOOJJNLL-UHFFFAOYSA-N
MW599.52 g/mol
LogP6.52
Rot. Bonds9

About 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide

2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 91148577) has the molecular formula C29H25F8N3O2 and a molecular weight of 599.52 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID91148577
Molecular FormulaC29H25F8N3O2
Molecular Weight599.52 g/mol
Exact Mass599.18
IUPAC Name2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CN1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H25F8N3O2/c30-23-5-1-19(2-6-23)27(20-3-7-24(31)8-4-20)42-39-25-9-11-40(12-10-25)17-26(41)38-16-18-13-21(28(32,33)34)15-22(14-18)29(35,36)37/h1-9,13-15,27,39H,10-12,16-17H2,(H,38,41)
InChIKeyTZGZDVAOOJJNLL-UHFFFAOYSA-N
XLogP6.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenylmethoxy-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 54432541
2-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 57992682
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]acetamide
CID 57992816
2-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide
CID 57993068
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 90754322
2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 90867765
2-piperidin-1-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90930372
2-(2,2,2-trifluoroethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 91073384
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 91125281
N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 91279073
3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide
CID 91369783
2-oxo-N-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 91475346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide (CID 91148577) is 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide is O=C(CN1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is TZGZDVAOOJJNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F8N3O2/c30-23-5-1-19(2-6-23)27(20-3-7-24(31)8-4-20)42-39-25-9-11-40(12-10-25)17-26(41)38-16-18-13-21(28(32,33)34)15-22(14-18)29(35,36)37/h1-9,13-15,27,39H,10-12,16-17H2,(H,38,41).
What are the key properties of 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide?
2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 599.52 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 91148577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).