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

C27H30F7N3O — CID 58169872

IUPAC(5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CCCN2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O/c1-16-11-21(28)5-6-22(16)23-15-25(7-4-9-35-25)8-10-37(23)24(38)36(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,17,23,35H,4,7-10,15H2,1-3H3/t17-,23-,25+/m1/s1
InChIKeyMXSHJKLOPMKYOG-HGMMTPDKSA-N
MW545.54 g/mol
LogP7.24
Rot. Bonds3

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

(5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 58169872) has the molecular formula C27H30F7N3O and a molecular weight of 545.54 g/mol. Its IUPAC name is (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID58169872
Molecular FormulaC27H30F7N3O
Molecular Weight545.54 g/mol
Exact Mass545.23
IUPAC Name(5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CCCN2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F7N3O/c1-16-11-21(28)5-6-22(16)23-15-25(7-4-9-35-25)8-10-37(23)24(38)36(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,17,23,35H,4,7-10,15H2,1-3H3/t17-,23-,25+/m1/s1
InChIKeyMXSHJKLOPMKYOG-HGMMTPDKSA-N
XLogP7.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide (CID 58169872) is (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@]2(CCCN2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is MXSHJKLOPMKYOG-HGMMTPDKSA-N. The full InChI is InChI=1S/C27H30F7N3O/c1-16-11-21(28)5-6-22(16)23-15-25(7-4-9-35-25)8-10-37(23)24(38)36(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,17,23,35H,4,7-10,15H2,1-3H3/t17-,23-,25+/m1/s1.
What are the key properties of (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?
(5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 7.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 58169872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).