1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one

C25H28F6N2O — CID 102246471

IUPAC1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
SMILESO=C1CCCCCN(Cc2cccc(C(F)(F)F)c2)CCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6N2O/c26-24(27,28)21-9-4-7-19(15-21)17-32-12-3-1-2-11-23(34)33(14-6-13-32)18-20-8-5-10-22(16-20)25(29,30)31/h4-5,7-10,15-16H,1-3,6,11-14,17-18H2
InChIKeyLMJKAPSYMDNWDT-UHFFFAOYSA-N
MW486.50 g/mol
LogP6.52
Rot. Bonds4

About 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one

1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one (PubChem CID 102246471) has the molecular formula C25H28F6N2O and a molecular weight of 486.50 g/mol. Its IUPAC name is 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one.

Molecular Properties

Compound Name1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
PubChem CID102246471
Molecular FormulaC25H28F6N2O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
SMILESO=C1CCCCCN(Cc2cccc(C(F)(F)F)c2)CCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6N2O/c26-24(27,28)21-9-4-7-19(15-21)17-32-12-3-1-2-11-23(34)33(14-6-13-32)18-20-8-5-10-22(16-20)25(29,30)31/h4-5,7-10,15-16H,1-3,6,11-14,17-18H2
InChIKeyLMJKAPSYMDNWDT-UHFFFAOYSA-N
XLogP6.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64884561
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45222312
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
CID 164596581
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one?
The IUPAC name of 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one (CID 102246471) is 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one.
What is the SMILES notation for 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one?
The canonical SMILES for 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one is O=C1CCCCCN(Cc2cccc(C(F)(F)F)c2)CCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one?
The InChIKey is LMJKAPSYMDNWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O/c26-24(27,28)21-9-4-7-19(15-21)17-32-12-3-1-2-11-23(34)33(14-6-13-32)18-20-8-5-10-22(16-20)25(29,30)31/h4-5,7-10,15-16H,1-3,6,11-14,17-18H2.
What are the key properties of 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one?
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one has a molecular weight of 486.50 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one is sourced from PubChem (CID 102246471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).