[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C27H35F3N4O2 — CID 86602605

IUPAC[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCCN(C)C)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C27H35F3N4O2/c1-17-18(2)25(36-12-6-11-32(4)5)10-8-23(17)19(3)33-15-22-13-21(33)16-34(22)26(35)24-9-7-20(14-31-24)27(28,29)30/h7-10,14,19,21-22H,6,11-13,15-16H2,1-5H3/t19-,21-,22-/m0/s1
InChIKeyMWRCPWHTUJGUQP-BVSLBCMMSA-N
MW504.60 g/mol
LogP4.71
Rot. Bonds8

About [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 86602605) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID86602605
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OCCCN(C)C)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C27H35F3N4O2/c1-17-18(2)25(36-12-6-11-32(4)5)10-8-23(17)19(3)33-15-22-13-21(33)16-34(22)26(35)24-9-7-20(14-31-24)27(28,29)30/h7-10,14,19,21-22H,6,11-13,15-16H2,1-5H3/t19-,21-,22-/m0/s1
InChIKeyMWRCPWHTUJGUQP-BVSLBCMMSA-N
XLogP4.71
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 49856086
(4-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)piperazin-1-yl)(1-methyl-1H-pyrrol-2-yl)methanone
CID 11620342
Cyclopropyl-(4-{3-[(1S,4S)-5-(pyridine-2-carbonyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-propoxy}-phenyl)-methanone
CID 44334263
3-oxo-2-(2-pyridin-2-ylethyl)-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-isoindole-1-carboxamide
CID 44544444
7-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545166
1-[4-[3-[4-(Pyridine-2-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one
CID 44304376
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134152617
[4-(2-Tert-butylphenoxy)piperidin-1-yl]-pyridin-2-ylmethanone
CID 59577184
4-(2,4-difluorophenoxy)-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
CID 71617573
6-(4-(2-(Pyridin-4-yl)-4-(trifluoromethyl)phenoxy)phenyl) picolinamide
CID 86272610
6-(4-(2-(Pyridin-3-yl)-4-(trifluoromethyl)phenoxy)phenyl) picolinamide
CID 86272611
6-(4-(2-(1-(Pyrrolidin-1-yl)ethyl)-4-(trifluoromethyl)phenoxy)-phenyl)picolinamide
CID 86273075

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 86602605) is [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCCN(C)C)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is MWRCPWHTUJGUQP-BVSLBCMMSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-17-18(2)25(36-12-6-11-32(4)5)10-8-23(17)19(3)33-15-22-13-21(33)16-34(22)26(35)24-9-7-20(14-31-24)27(28,29)30/h7-10,14,19,21-22H,6,11-13,15-16H2,1-5H3/t19-,21-,22-/m0/s1.
What are the key properties of [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 504.60 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[(1S)-1-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 86602605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).