(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one

C26H28F6N2O2 — CID 10311483

IUPAC(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)11-10-23(15-33-24)9-5-8-22(35)34-23/h2-4,6-7,12-14,17,33H,5,8-11,15-16H2,1H3,(H,34,35)/t17-,23-,24-/m1/s1
InChIKeyBTNXYNMBBUYZIK-UOKFIYJESA-N
MW514.51 g/mol
LogP6.12
Rot. Bonds5

About (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one

(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one (PubChem CID 10311483) has the molecular formula C26H28F6N2O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
PubChem CID10311483
Molecular FormulaC26H28F6N2O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)11-10-23(15-33-24)9-5-8-22(35)34-23/h2-4,6-7,12-14,17,33H,5,8-11,15-16H2,1H3,(H,34,35)/t17-,23-,24-/m1/s1
InChIKeyBTNXYNMBBUYZIK-UOKFIYJESA-N
XLogP6.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one (CID 10311483) is (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one?
The InChIKey is BTNXYNMBBUYZIK-UOKFIYJESA-N. The full InChI is InChI=1S/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)11-10-23(15-33-24)9-5-8-22(35)34-23/h2-4,6-7,12-14,17,33H,5,8-11,15-16H2,1H3,(H,34,35)/t17-,23-,24-/m1/s1.
What are the key properties of (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one?
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one has a molecular weight of 514.51 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 10311483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).