(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C25H24F6N2O3 — CID 46700995

IUPAC(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESC[C@H](c1ccccc1)N1C[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C25H24F6N2O3/c1-16(17-6-3-2-4-7-17)33-15-23(36-22(33)35)8-5-10-32(11-9-23)21(34)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h2-4,6-7,12-14,16H,5,8-11,15H2,1H3/t16-,23+/m1/s1
InChIKeyMKJKAAXDFKYVOJ-MWTRTKDXSA-N
MW514.47 g/mol
LogP6.30
Rot. Bonds3

About (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 46700995) has the molecular formula C25H24F6N2O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID46700995
Molecular FormulaC25H24F6N2O3
Molecular Weight514.47 g/mol
Exact Mass514.17
IUPAC Name(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESC[C@H](c1ccccc1)N1C[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C25H24F6N2O3/c1-16(17-6-3-2-4-7-17)33-15-23(36-22(33)35)8-5-10-32(11-9-23)21(34)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h2-4,6-7,12-14,16H,5,8-11,15H2,1H3/t16-,23+/m1/s1
InChIKeyMKJKAAXDFKYVOJ-MWTRTKDXSA-N
XLogP6.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 46700995) is (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is C[C@H](c1ccccc1)N1C[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)OC1=O.
What is the InChIKey of (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is MKJKAAXDFKYVOJ-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H24F6N2O3/c1-16(17-6-3-2-4-7-17)33-15-23(36-22(33)35)8-5-10-32(11-9-23)21(34)18-12-19(24(26,27)28)14-20(13-18)25(29,30)31/h2-4,6-7,12-14,16H,5,8-11,15H2,1H3/t16-,23+/m1/s1.
What are the key properties of (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 514.47 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[3,5-bis(trifluoromethyl)benzoyl]-3-[(1R)-1-phenylethyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 46700995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).