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

C29H25F6N3O3 — CID 10210259

IUPAC9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-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)CN1Cc1cccnc1
InChIInChI=1S/C29H25F6N3O3/c30-28(31,32)22-13-21(14-23(15-22)29(33,34)35)25(39)37-11-8-27(9-12-37)24(20-6-2-1-3-7-20)18-38(26(40)41-27)17-19-5-4-10-36-16-19/h1-7,10,13-16,24H,8-9,11-12,17-18H2
InChIKeyLYARMIIEQFNVRP-UHFFFAOYSA-N
MW577.53 g/mol
LogP6.53
Rot. Bonds4

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

9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 10210259) has the molecular formula C29H25F6N3O3 and a molecular weight of 577.53 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID10210259
Molecular FormulaC29H25F6N3O3
Molecular Weight577.53 g/mol
Exact Mass577.18
IUPAC Name9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-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)CN1Cc1cccnc1
InChIInChI=1S/C29H25F6N3O3/c30-28(31,32)22-13-21(14-23(15-22)29(33,34)35)25(39)37-11-8-27(9-12-37)24(20-6-2-1-3-7-20)18-38(26(40)41-27)17-19-5-4-10-36-16-19/h1-7,10,13-16,24H,8-9,11-12,17-18H2
InChIKeyLYARMIIEQFNVRP-UHFFFAOYSA-N
XLogP6.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 10210259) is 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-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)CN1Cc1cccnc1.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is LYARMIIEQFNVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N3O3/c30-28(31,32)22-13-21(14-23(15-22)29(33,34)35)25(39)37-11-8-27(9-12-37)24(20-6-2-1-3-7-20)18-38(26(40)41-27)17-19-5-4-10-36-16-19/h1-7,10,13-16,24H,8-9,11-12,17-18H2.
What are the key properties of 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 577.53 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-3-(pyridin-3-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10210259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).