[(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone

C22H25F2N3O2 — CID 98874926

IUPAC[(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H](CNCc2ccc(OC(F)F)cc2)N2CC[C@H]1C2
InChIInChI=1S/C22H25F2N3O2/c23-22(24)29-20-8-6-16(7-9-20)12-25-13-19-15-27(18-10-11-26(19)14-18)21(28)17-4-2-1-3-5-17/h1-9,18-19,22,25H,10-15H2/t18-,19-/m0/s1
InChIKeyWIEQWZTWMQIQHX-OALUTQOASA-N
MW401.46 g/mol
LogP2.98
Rot. Bonds7

About [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone

[(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone (PubChem CID 98874926) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
PubChem CID98874926
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name[(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H](CNCc2ccc(OC(F)F)cc2)N2CC[C@H]1C2
InChIInChI=1S/C22H25F2N3O2/c23-22(24)29-20-8-6-16(7-9-20)12-25-13-19-15-27(18-10-11-26(19)14-18)21(28)17-4-2-1-3-5-17/h1-9,18-19,22,25H,10-15H2/t18-,19-/m0/s1
InChIKeyWIEQWZTWMQIQHX-OALUTQOASA-N
XLogP2.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 75396212
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 86771111
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 97331270
[(2R,5S)-2-[[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 97331395
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
CID 98874869
(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
CID 98886323
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657
N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
CID 75396196
4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 97331275
cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 98886346
(3S)-1-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 129366905
1-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43234150

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone?
The IUPAC name of [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone (CID 98874926) is [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone.
What is the SMILES notation for [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone?
The canonical SMILES for [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H](CNCc2ccc(OC(F)F)cc2)N2CC[C@H]1C2.
What is the InChIKey of [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone?
The InChIKey is WIEQWZTWMQIQHX-OALUTQOASA-N. The full InChI is InChI=1S/C22H25F2N3O2/c23-22(24)29-20-8-6-16(7-9-20)12-25-13-19-15-27(18-10-11-26(19)14-18)21(28)17-4-2-1-3-5-17/h1-9,18-19,22,25H,10-15H2/t18-,19-/m0/s1.
What are the key properties of [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone?
[(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone has a molecular weight of 401.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone is sourced from PubChem (CID 98874926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).