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

C29H34F7N3O2 — CID 58169875

IUPAC(2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOC[C@@H]1CC[C@@]2(CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1
InChIInChI=1S/C29H34F7N3O2/c1-17-11-22(30)5-6-24(17)25-15-27(8-7-23(37-27)16-41-4)9-10-39(25)26(40)38(3)18(2)19-12-20(28(31,32)33)14-21(13-19)29(34,35)36/h5-6,11-14,18,23,25,37H,7-10,15-16H2,1-4H3/t18?,23-,25+,27-/m0/s1
InChIKeyRPDAYHCMYGOQSW-BKXMOWAKSA-N
MW589.60 g/mol
LogP7.26
Rot. Bonds5

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

(2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 58169875) has the molecular formula C29H34F7N3O2 and a molecular weight of 589.60 g/mol. Its IUPAC name is (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID58169875
Molecular FormulaC29H34F7N3O2
Molecular Weight589.60 g/mol
Exact Mass589.25
IUPAC Name(2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCOC[C@@H]1CC[C@@]2(CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1
InChIInChI=1S/C29H34F7N3O2/c1-17-11-22(30)5-6-24(17)25-15-27(8-7-23(37-27)16-41-4)9-10-39(25)26(40)38(3)18(2)19-12-20(28(31,32)33)14-21(13-19)29(34,35)36/h5-6,11-14,18,23,25,37H,7-10,15-16H2,1-4H3/t18?,23-,25+,27-/m0/s1
InChIKeyRPDAYHCMYGOQSW-BKXMOWAKSA-N
XLogP7.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Snap-7915
CID 9830741
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(piperidin-4-yl)imidazolidin-2-one
CID 10231172
1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)imidazolidin-2-one
CID 10311496
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)imidazolidin-2-one
CID 22960738
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-N-methylpiperidine-1-carboxamide
CID 51003053
(4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 71452768
(4R,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 53779053
(5S,7R)-N-{(1R)-1-[3,5-bis(trifluormethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 58169872
(2S,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004098
(2'R,6S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-N,8a-dimethylspiro[3,4,7,8-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide;hydrochloride
CID 88004353
(2'R,6S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide;hydrochloride
CID 88004552
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004615

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide (CID 58169875) is (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide is COC[C@@H]1CC[C@@]2(CCN(C(=O)N(C)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)N1.
What is the InChIKey of (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is RPDAYHCMYGOQSW-BKXMOWAKSA-N. The full InChI is InChI=1S/C29H34F7N3O2/c1-17-11-22(30)5-6-24(17)25-15-27(8-7-23(37-27)16-41-4)9-10-39(25)26(40)38(3)18(2)19-12-20(28(31,32)33)14-21(13-19)29(34,35)36/h5-6,11-14,18,23,25,37H,7-10,15-16H2,1-4H3/t18?,23-,25+,27-/m0/s1.
What are the key properties of (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide?
(2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 58169875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).