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

C28H32ClF7N4O2 — CID 86684789

IUPAC(2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CC[C@@H](C(N)=O)N2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C28H31F7N4O2.ClH/c1-15-10-20(29)4-5-21(15)23-14-26(7-6-22(37-26)24(36)40)8-9-39(23)25(41)38(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35;/h4-5,10-13,16,22-23,37H,6-9,14H2,1-3H3,(H2,36,40);1H/t16-,22+,23-,26+;/m1./s1
InChIKeyIHNZKTCEVUQOJX-RRDZMIKOSA-N
MW625.03 g/mol
LogP6.52
Rot. Bonds4

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

(2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride (PubChem CID 86684789) has the molecular formula C28H32ClF7N4O2 and a molecular weight of 625.03 g/mol. Its IUPAC name is (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride
PubChem CID86684789
Molecular FormulaC28H32ClF7N4O2
Molecular Weight625.03 g/mol
Exact Mass624.21
IUPAC Name(2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CC[C@@H](C(N)=O)N2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C28H31F7N4O2.ClH/c1-15-10-20(29)4-5-21(15)23-14-26(7-6-22(37-26)24(36)40)8-9-39(23)25(41)38(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35;/h4-5,10-13,16,22-23,37H,6-9,14H2,1-3H3,(H2,36,40);1H/t16-,22+,23-,26+;/m1./s1
InChIKeyIHNZKTCEVUQOJX-RRDZMIKOSA-N
XLogP6.52
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.03
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride?
The IUPAC name of (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride (CID 86684789) is (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride.
What is the SMILES notation for (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride?
The canonical SMILES for (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1C[C@]2(CC[C@@H](C(N)=O)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 (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride?
The InChIKey is IHNZKTCEVUQOJX-RRDZMIKOSA-N. The full InChI is InChI=1S/C28H31F7N4O2.ClH/c1-15-10-20(29)4-5-21(15)23-14-26(7-6-22(37-26)24(36)40)8-9-39(23)25(41)38(3)16(2)17-11-18(27(30,31)32)13-19(12-17)28(33,34)35;/h4-5,10-13,16,22-23,37H,6-9,14H2,1-3H3,(H2,36,40);1H/t16-,22+,23-,26+;/m1./s1.
What are the key properties of (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride?
(2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride has a molecular weight of 625.03 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide;hydrochloride is sourced from PubChem (CID 86684789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).