(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane

C54H69F12N4O5+ — CID 160565110

IUPAC(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane
SMILESC.C.CC.CCC[C@@]1([N+](=O)[O-])CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[NH2+]C1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6N2O3.C25H26F6N2O2.C2H6.2CH4/c1-3-9-22(33(34)35)10-11-23(32-15-22,19-7-5-4-6-8-19)16-36-17(2)18-12-20(24(26,27)28)14-21(13-18)25(29,30)31;1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;1-2;;/h4-8,12-14,17,32H,3,9-11,15-16H2,1-2H3;2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1-2H3;2*1H4/p+1/t17-,22-,23-;16-,22-,23-;;;/m11.../s1
InChIKeyQZUVXLRBVRMNIQ-NSVHHQKASA-O
MW1082.14 g/mol
LogP13.90
Rot. Bonds13

About (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane

(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane (PubChem CID 160565110) has the molecular formula C54H69F12N4O5+ and a molecular weight of 1082.14 g/mol. Its IUPAC name is (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane.

Molecular Properties

Compound Name(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane
PubChem CID160565110
Molecular FormulaC54H69F12N4O5+
Molecular Weight1082.14 g/mol
Exact Mass1081.51
IUPAC Name(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane
SMILESC.C.CC.CCC[C@@]1([N+](=O)[O-])CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[NH2+]C1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6N2O3.C25H26F6N2O2.C2H6.2CH4/c1-3-9-22(33(34)35)10-11-23(32-15-22,19-7-5-4-6-8-19)16-36-17(2)18-12-20(24(26,27)28)14-21(13-18)25(29,30)31;1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;1-2;;/h4-8,12-14,17,32H,3,9-11,15-16H2,1-2H3;2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1-2H3;2*1H4/p+1/t17-,22-,23-;16-,22-,23-;;;/m11.../s1
InChIKeyQZUVXLRBVRMNIQ-NSVHHQKASA-O
XLogP13.90
TPSA119.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.14
LogP ≤ 513.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane?
The IUPAC name of (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane (CID 160565110) is (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane.
What is the SMILES notation for (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane?
The canonical SMILES for (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane is C.C.CC.CCC[C@@]1([N+](=O)[O-])CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)[NH2+]C1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane?
The InChIKey is QZUVXLRBVRMNIQ-NSVHHQKASA-O. The full InChI is InChI=1S/C25H28F6N2O3.C25H26F6N2O2.C2H6.2CH4/c1-3-9-22(33(34)35)10-11-23(32-15-22,19-7-5-4-6-8-19)16-36-17(2)18-12-20(24(26,27)28)14-21(13-18)25(29,30)31;1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;1-2;;/h4-8,12-14,17,32H,3,9-11,15-16H2,1-2H3;2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1-2H3;2*1H4/p+1/t17-,22-,23-;16-,22-,23-;;;/m11.../s1.
What are the key properties of (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane?
(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane has a molecular weight of 1082.14 g/mol, XLogP of 13.90, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenyl-5-propylpiperidin-1-ium;(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;ethane;methane is sourced from PubChem (CID 160565110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).