[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone

C21H26F6N2O — CID 3235377

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
SMILESCC(C)CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C21H26F6N2O/c1-14(2)11-28-7-5-19(12-28)4-3-6-29(13-19)18(30)15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h8-10,14H,3-7,11-13H2,1-2H3/t19-/m0/s1
InChIKeyMQEUNOAJYJOFAV-IBGZPJMESA-N
MW436.44 g/mol
LogP5.31
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone (PubChem CID 3235377) has the molecular formula C21H26F6N2O and a molecular weight of 436.44 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
PubChem CID3235377
Molecular FormulaC21H26F6N2O
Molecular Weight436.44 g/mol
Exact Mass436.19
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
SMILESCC(C)CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C21H26F6N2O/c1-14(2)11-28-7-5-19(12-28)4-3-6-29(13-19)18(30)15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h8-10,14H,3-7,11-13H2,1-2H3/t19-/m0/s1
InChIKeyMQEUNOAJYJOFAV-IBGZPJMESA-N
XLogP5.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone (CID 3235377) is [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone is CC(C)CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
The InChIKey is MQEUNOAJYJOFAV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26F6N2O/c1-14(2)11-28-7-5-19(12-28)4-3-6-29(13-19)18(30)15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h8-10,14H,3-7,11-13H2,1-2H3/t19-/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone has a molecular weight of 436.44 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(5S)-2-(2-methylpropyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone is sourced from PubChem (CID 3235377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).