[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone

C33H38F4N4O3 — CID 91086596

IUPAC[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C[C@@H]2CN(CCN3C[C@@H](C)O[C@@H](C)C3)CCN2C(=O)c2cc(-c3ccncc3)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C33H38F4N4O3/c1-22-19-40(20-23(2)44-22)11-10-39-12-13-41(29(21-39)14-24-4-5-30(34)31(15-24)43-3)32(42)27-16-26(25-6-8-38-9-7-25)17-28(18-27)33(35,36)37/h4-9,15-18,22-23,29H,10-14,19-21H2,1-3H3/t22-,23+,29-/m1/s1
InChIKeyARDJSDWDOOCSCW-RLPNJSHFSA-N
MW614.68 g/mol
LogP5.39
Rot. Bonds8

About [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 91086596) has the molecular formula C33H38F4N4O3 and a molecular weight of 614.68 g/mol. Its IUPAC name is [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
PubChem CID91086596
Molecular FormulaC33H38F4N4O3
Molecular Weight614.68 g/mol
Exact Mass614.29
IUPAC Name[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C[C@@H]2CN(CCN3C[C@@H](C)O[C@@H](C)C3)CCN2C(=O)c2cc(-c3ccncc3)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C33H38F4N4O3/c1-22-19-40(20-23(2)44-22)11-10-39-12-13-41(29(21-39)14-24-4-5-30(34)31(15-24)43-3)32(42)27-16-26(25-6-8-38-9-7-25)17-28(18-27)33(35,36)37/h4-9,15-18,22-23,29H,10-14,19-21H2,1-3H3/t22-,23+,29-/m1/s1
InChIKeyARDJSDWDOOCSCW-RLPNJSHFSA-N
XLogP5.39
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90408826
N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408582
N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118870913
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(4-pyridyl)isoquinolin-1(2H)-one
CID 53327908
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134136205
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-phenylphenyl)methanone
CID 25125516
N-[5-[6-(difluoromethoxy)-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609550
N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609683
N-[5-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609796

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (CID 91086596) is [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is COc1cc(C[C@@H]2CN(CCN3C[C@@H](C)O[C@@H](C)C3)CCN2C(=O)c2cc(-c3ccncc3)cc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is ARDJSDWDOOCSCW-RLPNJSHFSA-N. The full InChI is InChI=1S/C33H38F4N4O3/c1-22-19-40(20-23(2)44-22)11-10-39-12-13-41(29(21-39)14-24-4-5-30(34)31(15-24)43-3)32(42)27-16-26(25-6-8-38-9-7-25)17-28(18-27)33(35,36)37/h4-9,15-18,22-23,29H,10-14,19-21H2,1-3H3/t22-,23+,29-/m1/s1.
What are the key properties of [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 614.68 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91086596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).