[4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone

C29H28F2N2O5 — CID 171684153

IUPAC[4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone
SMILESCOc1cc(C)c(C(=O)N2CCC23CN(C(=O)c2ccc(OC(F)F)cc2)C3)cc1OCc1ccccc1
InChIInChI=1S/C29H28F2N2O5/c1-19-14-24(36-2)25(37-16-20-6-4-3-5-7-20)15-23(19)27(35)33-13-12-29(33)17-32(18-29)26(34)21-8-10-22(11-9-21)38-28(30)31/h3-11,14-15,28H,12-13,16-18H2,1-2H3
InChIKeyKFPFZAAEVJMXKR-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.92
Rot. Bonds8

About [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone

[4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone (PubChem CID 171684153) has the molecular formula C29H28F2N2O5 and a molecular weight of 522.55 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone
PubChem CID171684153
Molecular FormulaC29H28F2N2O5
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name[4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone
SMILESCOc1cc(C)c(C(=O)N2CCC23CN(C(=O)c2ccc(OC(F)F)cc2)C3)cc1OCc1ccccc1
InChIInChI=1S/C29H28F2N2O5/c1-19-14-24(36-2)25(37-16-20-6-4-3-5-7-20)15-23(19)27(35)33-13-12-29(33)17-32(18-29)26(34)21-8-10-22(11-9-21)38-28(30)31/h3-11,14-15,28H,12-13,16-18H2,1-2H3
InChIKeyKFPFZAAEVJMXKR-UHFFFAOYSA-N
XLogP4.92
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 171685782
methyl 4-[[4-(difluoromethoxy)phenyl]methoxy]-3-methoxybenzoate
CID 60558779
3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
N-[6-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-6-azaspiro[2.5]octan-2-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 171685665
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2994482
imidazolidin-1-yl-(4-methoxy-3-phenylmethoxyphenyl)methanone
CID 145479370
[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-[7-(4,5-dimethoxy-2-methylbenzoyl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 171683667

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone (CID 171684153) is [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone is COc1cc(C)c(C(=O)N2CCC23CN(C(=O)c2ccc(OC(F)F)cc2)C3)cc1OCc1ccccc1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone?
The InChIKey is KFPFZAAEVJMXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O5/c1-19-14-24(36-2)25(37-16-20-6-4-3-5-7-20)15-23(19)27(35)33-13-12-29(33)17-32(18-29)26(34)21-8-10-22(11-9-21)38-28(30)31/h3-11,14-15,28H,12-13,16-18H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone?
[4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone has a molecular weight of 522.55 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]-[1-(4-methoxy-2-methyl-5-phenylmethoxybenzoyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone is sourced from PubChem (CID 171684153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).