(5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one

C19H26F3N2O2P — CID 70908685

IUPAC(5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one
SMILESCc1cc([C@@H](C)OC[C@]2(P)CC[C@]3(CCC(=O)N3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3N2O2P/c1-12-7-14(9-15(8-12)19(20,21)22)13(2)26-11-18(27)6-5-17(10-23-18)4-3-16(25)24-17/h7-9,13,23H,3-6,10-11,27H2,1-2H3,(H,24,25)/t13-,17-,18-/m1/s1
InChIKeyDPOBQXYVBDJJDW-FSPWUOQZSA-N
MW402.40 g/mol
LogP3.70
Rot. Bonds4

About (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one

(5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one (PubChem CID 70908685) has the molecular formula C19H26F3N2O2P and a molecular weight of 402.40 g/mol. Its IUPAC name is (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one
PubChem CID70908685
Molecular FormulaC19H26F3N2O2P
Molecular Weight402.40 g/mol
Exact Mass402.17
IUPAC Name(5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one
SMILESCc1cc([C@@H](C)OC[C@]2(P)CC[C@]3(CCC(=O)N3)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3N2O2P/c1-12-7-14(9-15(8-12)19(20,21)22)13(2)26-11-18(27)6-5-17(10-23-18)4-3-16(25)24-17/h7-9,13,23H,3-6,10-11,27H2,1-2H3,(H,24,25)/t13-,17-,18-/m1/s1
InChIKeyDPOBQXYVBDJJDW-FSPWUOQZSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one (CID 70908685) is (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one is Cc1cc([C@@H](C)OC[C@]2(P)CC[C@]3(CCC(=O)N3)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one?
The InChIKey is DPOBQXYVBDJJDW-FSPWUOQZSA-N. The full InChI is InChI=1S/C19H26F3N2O2P/c1-12-7-14(9-15(8-12)19(20,21)22)13(2)26-11-18(27)6-5-17(10-23-18)4-3-16(25)24-17/h7-9,13,23H,3-6,10-11,27H2,1-2H3,(H,24,25)/t13-,17-,18-/m1/s1.
What are the key properties of (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one?
(5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one has a molecular weight of 402.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phosphanyl-1,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70908685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).