[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone

C26H25F2N3O3 — CID 123721834

IUPAC[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(C(CC(c2ccc(C(=O)N3CCOCC3)cc2)c2ccc(F)cc2F)N=O)ccn1
InChIInChI=1S/C26H25F2N3O3/c1-17-14-20(8-9-29-17)25(30-33)16-23(22-7-6-21(27)15-24(22)28)18-2-4-19(5-3-18)26(32)31-10-12-34-13-11-31/h2-9,14-15,23,25H,10-13,16H2,1H3
InChIKeyCNPWRLMUBWVROL-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.17
Rot. Bonds7

About [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone

[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 123721834) has the molecular formula C26H25F2N3O3 and a molecular weight of 465.50 g/mol. Its IUPAC name is [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone
PubChem CID123721834
Molecular FormulaC26H25F2N3O3
Molecular Weight465.50 g/mol
Exact Mass465.19
IUPAC Name[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(C(CC(c2ccc(C(=O)N3CCOCC3)cc2)c2ccc(F)cc2F)N=O)ccn1
InChIInChI=1S/C26H25F2N3O3/c1-17-14-20(8-9-29-17)25(30-33)16-23(22-7-6-21(27)15-24(22)28)18-2-4-19(5-3-18)26(32)31-10-12-34-13-11-31/h2-9,14-15,23,25H,10-13,16H2,1H3
InChIKeyCNPWRLMUBWVROL-UHFFFAOYSA-N
XLogP5.17
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

2-[1-[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidin-4-yl]acetic acid
CID 123746796
3-(2,4-difluorophenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 66666448
tert-butyl 4-[4-[1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]piperidine-1-carboxylate
CID 123979724
[4-[[1-(2,4-difluorobenzoyl)piperidin-4-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 53150445
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
2-[(2-methyl-4-pyridinyl)amino]-1-morpholin-4-ylethanone
CID 133490707
[2-[4-(morpholine-4-carbonyl)-2-pyridinyl]-4-pyridinyl]-morpholin-4-ylmethanone
CID 171623322
[4-[[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 53150447
(4-fluoro-2-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130766014
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(morpholine-4-carbonyl)benzamide
CID 91838615
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 112796891
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone (CID 123721834) is [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone is Cc1cc(C(CC(c2ccc(C(=O)N3CCOCC3)cc2)c2ccc(F)cc2F)N=O)ccn1.
What is the InChIKey of [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is CNPWRLMUBWVROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-17-14-20(8-9-29-17)25(30-33)16-23(22-7-6-21(27)15-24(22)28)18-2-4-19(5-3-18)26(32)31-10-12-34-13-11-31/h2-9,14-15,23,25H,10-13,16H2,1H3.
What are the key properties of [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone?
[4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 465.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,4-difluorophenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 123721834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).