(2S,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

C28H31F7N4O2 — CID 143885630

About (2S,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

(2S,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 (PubChem CID 143885630) has the molecular formula C28H31F7N4O2 and a molecular weight of 588.57 g/mol. Its IUPAC name is (2S,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.

Molecular Properties

• Compound Name: (2S,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
• PubChem CID: 143885630
• Molecular Formula: C28H31F7N4O2
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.23
• IUPAC Name: (2S,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
• SMILES: Cc1cc(F)ccc1[C@H]1CC2(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
• InChI: InChI=1S/C28H31F7N4O2/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)/t16-,22+,23-,26?/m1/s1
• InChIKey: VCBSUJRRMDZCKA-VMCQFGHZSA-N
• XLogP: 6.10
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,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?

The IUPAC name of (2S,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 (CID 143885630) is (2S,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.

What is the SMILES notation for (2S,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?

The canonical SMILES for (2S,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 is Cc1cc(F)ccc1[C@H]1CC2(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.

What is the InChIKey of (2S,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?

The InChIKey is VCBSUJRRMDZCKA-VMCQFGHZSA-N. The full InChI is InChI=1S/C28H31F7N4O2/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)/t16-,22+,23-,26?/m1/s1.

What are the key properties of (2S,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?

(2S,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 has a molecular weight of 588.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,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 is sourced from PubChem (CID 143885630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).