8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one

C29H31F6N3O3 — CID 87854856

IUPAC8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(CCN1CCOCC1)CC2c1ccccc1
InChIInChI=1S/C29H31F6N3O3/c30-28(31,32)22-16-21(17-23(18-22)29(33,34)35)25(39)37-8-6-27(7-9-37)24(20-4-2-1-3-5-20)19-38(26(27)40)11-10-36-12-14-41-15-13-36/h1-5,16-18,24H,6-15,19H2
InChIKeyRQHZTFLBMIGJDU-UHFFFAOYSA-N
MW583.57 g/mol
LogP4.90
Rot. Bonds5

About 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one

8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 87854856) has the molecular formula C29H31F6N3O3 and a molecular weight of 583.57 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID87854856
Molecular FormulaC29H31F6N3O3
Molecular Weight583.57 g/mol
Exact Mass583.23
IUPAC Name8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(CCN1CCOCC1)CC2c1ccccc1
InChIInChI=1S/C29H31F6N3O3/c30-28(31,32)22-16-21(17-23(18-22)29(33,34)35)25(39)37-8-6-27(7-9-37)24(20-4-2-1-3-5-20)19-38(26(27)40)11-10-36-12-14-41-15-13-36/h1-5,16-18,24H,6-15,19H2
InChIKeyRQHZTFLBMIGJDU-UHFFFAOYSA-N
XLogP4.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one (CID 87854856) is 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(CCN1CCOCC1)CC2c1ccccc1.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is RQHZTFLBMIGJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O3/c30-28(31,32)22-16-21(17-23(18-22)29(33,34)35)25(39)37-8-6-27(7-9-37)24(20-4-2-1-3-5-20)19-38(26(27)40)11-10-36-12-14-41-15-13-36/h1-5,16-18,24H,6-15,19H2.
What are the key properties of 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one?
8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 583.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 87854856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).