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

C27H29F7N4O2 — CID 58169909

IUPAC(2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CC[C@@H](C(N)=O)N2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F7N4O2/c1-15-9-19(28)3-4-20(15)22-13-25(6-5-21(36-25)23(35)39)7-8-38(22)24(40)37(2)14-16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h3-4,9-12,21-22,36H,5-8,13-14H2,1-2H3,(H2,35,39)/t21-,22+,25-/m0/s1
InChIKeyWHWVTYYKIBPKMU-FBLLAGFSSA-N
MW574.54 g/mol
LogP5.54
Rot. Bonds4

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

(2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide (PubChem CID 58169909) has the molecular formula C27H29F7N4O2 and a molecular weight of 574.54 g/mol. Its IUPAC name is (2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide.

Molecular Properties

Compound Name(2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
PubChem CID58169909
Molecular FormulaC27H29F7N4O2
Molecular Weight574.54 g/mol
Exact Mass574.22
IUPAC Name(2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CC[C@@H](C(N)=O)N2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F7N4O2/c1-15-9-19(28)3-4-20(15)22-13-25(6-5-21(36-25)23(35)39)7-8-38(22)24(40)37(2)14-16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h3-4,9-12,21-22,36H,5-8,13-14H2,1-2H3,(H2,35,39)/t21-,22+,25-/m0/s1
InChIKeyWHWVTYYKIBPKMU-FBLLAGFSSA-N
XLogP5.54
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide?
The IUPAC name of (2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide (CID 58169909) is (2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide.
What is the SMILES notation for (2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide?
The canonical SMILES for (2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide is Cc1cc(F)ccc1[C@H]1C[C@]2(CC[C@@H](C(N)=O)N2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide?
The InChIKey is WHWVTYYKIBPKMU-FBLLAGFSSA-N. The full InChI is InChI=1S/C27H29F7N4O2/c1-15-9-19(28)3-4-20(15)22-13-25(6-5-21(36-25)23(35)39)7-8-38(22)24(40)37(2)14-16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h3-4,9-12,21-22,36H,5-8,13-14H2,1-2H3,(H2,35,39)/t21-,22+,25-/m0/s1.
What are the key properties of (2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide?
(2S,5S,7R)-8-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide has a molecular weight of 574.54 g/mol, XLogP of 5.54, 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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide is sourced from PubChem (CID 58169909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).