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

C29H31F6N3O4 — CID 10232377

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-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)CN1CCN1CCOCC1
InChIInChI=1S/C29H31F6N3O4/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(40)42-27)11-10-36-12-14-41-15-13-36/h1-5,16-18,24H,6-15,19H2
InChIKeyCVDHMAWLXZLZCR-UHFFFAOYSA-N
MW599.57 g/mol
LogP5.27
Rot. Bonds5

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

9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10232377) has the molecular formula C29H31F6N3O4 and a molecular weight of 599.57 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10232377
Molecular FormulaC29H31F6N3O4
Molecular Weight599.57 g/mol
Exact Mass599.22
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-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)CN1CCN1CCOCC1
InChIInChI=1S/C29H31F6N3O4/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(40)42-27)11-10-36-12-14-41-15-13-36/h1-5,16-18,24H,6-15,19H2
InChIKeyCVDHMAWLXZLZCR-UHFFFAOYSA-N
XLogP5.27
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-(3-morpholin-4-ylpropyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 87764001
8-[3,5-bis(trifluoromethyl)benzoyl]-2-(2-morpholin-4-ylethyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 87854856
9-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10303456
9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 10210259
8-[3,5-bis(trifluoromethyl)benzoyl]-4-phenyl-2-(2-pyrrolidin-1-ylethyl)-2,8-diazaspiro[4.5]decane-1,3-dione
CID 87854094
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
8-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-hydroxyethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18401628
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-morpholin-4-ylphenyl)-4-phenylpiperidin-1-yl]methanone
CID 87992886
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113073703
2-[8-[3,5-bis(trifluoromethyl)benzoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 18401682
(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-5-(3-methoxyphenyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 87763679
8-[3,5-bis(trifluoromethyl)benzoyl]-3-[3-(dimethylamino)propyl]-2-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10188158

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10232377) is 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-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)CN1CCN1CCOCC1.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is CVDHMAWLXZLZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O4/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(40)42-27)11-10-36-12-14-41-15-13-36/h1-5,16-18,24H,6-15,19H2.
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-3-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 599.57 g/mol, XLogP of 5.27, 5 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-(2-morpholin-4-ylethyl)-5-phenyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10232377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).