9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C30H33F6N3O4 — CID 18179609

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccccc2)CN1CCCN1CCOCC1
InChIInChI=1S/C30H33F6N3O4/c31-29(32,33)23-17-22(18-24(19-23)30(34,35)36)26(40)38-11-7-28(8-12-38)25(21-5-2-1-3-6-21)20-39(27(41)43-28)10-4-9-37-13-15-42-16-14-37/h1-3,5-6,17-19,25H,4,7-16,20H2
InChIKeyUSKRLFGVPFHMNS-UHFFFAOYSA-N
MW613.60 g/mol
LogP5.66
Rot. Bonds6

About 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 18179609) has the molecular formula C30H33F6N3O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID18179609
Molecular FormulaC30H33F6N3O4
Molecular Weight613.60 g/mol
Exact Mass613.24
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccccc2)CN1CCCN1CCOCC1
InChIInChI=1S/C30H33F6N3O4/c31-29(32,33)23-17-22(18-24(19-23)30(34,35)36)26(40)38-11-7-28(8-12-38)25(21-5-2-1-3-6-21)20-39(27(41)43-28)10-4-9-37-13-15-42-16-14-37/h1-3,5-6,17-19,25H,4,7-16,20H2
InChIKeyUSKRLFGVPFHMNS-UHFFFAOYSA-N
XLogP5.66
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.60
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 18179609) is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is O=C1OC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C(c2ccccc2)CN1CCCN1CCOCC1.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is USKRLFGVPFHMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N3O4/c31-29(32,33)23-17-22(18-24(19-23)30(34,35)36)26(40)38-11-7-28(8-12-38)25(21-5-2-1-3-6-21)20-39(27(41)43-28)10-4-9-37-13-15-42-16-14-37/h1-3,5-6,17-19,25H,4,7-16,20H2.
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 613.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 18179609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).