(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride

C28H33ClF7N3O2 — CID 134154793

IUPAC(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CC[C@H](CO)N2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C28H32F7N3O2.ClH/c1-16-10-21(29)4-5-23(16)24-14-26(7-6-22(15-39)36-26)8-9-38(24)25(40)37(3)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35;/h4-5,10-13,17,22,24,36,39H,6-9,14-15H2,1-3H3;1H/t17-,22-,24-,26+;/m1./s1
InChIKeyJQWHTBBIOLLIQB-YWWIFVLKSA-N
MW612.03 g/mol
LogP7.03
Rot. Bonds4

About (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride

(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride (PubChem CID 134154793) has the molecular formula C28H33ClF7N3O2 and a molecular weight of 612.03 g/mol. Its IUPAC name is (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
PubChem CID134154793
Molecular FormulaC28H33ClF7N3O2
Molecular Weight612.03 g/mol
Exact Mass611.21
IUPAC Name(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CC[C@H](CO)N2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C28H32F7N3O2.ClH/c1-16-10-21(29)4-5-23(16)24-14-26(7-6-22(15-39)36-26)8-9-38(24)25(40)37(3)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35;/h4-5,10-13,17,22,24,36,39H,6-9,14-15H2,1-3H3;1H/t17-,22-,24-,26+;/m1./s1
InChIKeyJQWHTBBIOLLIQB-YWWIFVLKSA-N
XLogP7.03
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.03
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride?
The IUPAC name of (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride (CID 134154793) is (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride.
What is the SMILES notation for (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride?
The canonical SMILES for (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1C[C@]2(CC[C@H](CO)N2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride?
The InChIKey is JQWHTBBIOLLIQB-YWWIFVLKSA-N. The full InChI is InChI=1S/C28H32F7N3O2.ClH/c1-16-10-21(29)4-5-23(16)24-14-26(7-6-22(15-39)36-26)8-9-38(24)25(40)37(3)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35;/h4-5,10-13,17,22,24,36,39H,6-9,14-15H2,1-3H3;1H/t17-,22-,24-,26+;/m1./s1.
What are the key properties of (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride?
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride has a molecular weight of 612.03 g/mol, XLogP of 7.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride is sourced from PubChem (CID 134154793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).