(3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one

C27H31ClF2N4O — CID 53493764

IUPAC(3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC[C@@H]2CC1CCN(CC(F)F)CC1
InChIInChI=1S/C27H31ClF2N4O/c1-33-25(35)27(32-26(33)31)21(13-17-9-11-34(12-10-17)16-24(29)30)8-7-18-5-6-20(15-23(18)27)19-3-2-4-22(28)14-19/h2-6,14-15,17,21,24H,7-13,16H2,1H3,(H2,31,32)/t21-,27?/m1/s1
InChIKeyRMBCRHHYPUVYSZ-XJQHNOHDSA-N
MW501.02 g/mol
LogP4.92
Rot. Bonds5

About (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one

(3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one (PubChem CID 53493764) has the molecular formula C27H31ClF2N4O and a molecular weight of 501.02 g/mol. Its IUPAC name is (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one
PubChem CID53493764
Molecular FormulaC27H31ClF2N4O
Molecular Weight501.02 g/mol
Exact Mass500.22
IUPAC Name(3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC[C@@H]2CC1CCN(CC(F)F)CC1
InChIInChI=1S/C27H31ClF2N4O/c1-33-25(35)27(32-26(33)31)21(13-17-9-11-34(12-10-17)16-24(29)30)8-7-18-5-6-20(15-23(18)27)19-3-2-4-22(28)14-19/h2-6,14-15,17,21,24H,7-13,16H2,1H3,(H2,31,32)/t21-,27?/m1/s1
InChIKeyRMBCRHHYPUVYSZ-XJQHNOHDSA-N
XLogP4.92
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one with MolForge

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Related Compounds

2-Amino-5-[3-(3-chlorophenyl)phenyl]-3,5-dimethylimidazol-4-one
CID 11738522
2-Amino-5-[3-(3-chlorophenyl)phenyl]-5-ethyl-3-methylimidazol-4-one
CID 59262465
2-Amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-propan-2-ylimidazol-4-one
CID 59262564
2-Amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclohexyl-3-methylimidazol-4-one
CID 59387534
2'-Amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
CID 66684067
2-Amino-5-[3-(3-chloro-4-fluorophenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 25063641
2'-Amino-6-(3-chloro-2-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
CID 53493352
2'-Amino-6-(3-chloro-5-fluorophenyl)-1,1,3'-trimethylspiro[2,3-dihydronaphthalene-4,5'-imidazole]-4'-one
CID 53493760
2'-amino-6-(3-chloro-5-fluorophenyl)-3,3'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one
CID 53493762
(5R,6S)-2-amino-6-(3-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59387024
2-Amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2,2,2-trifluoroethyl)imidazol-4-one
CID 59387596
(5R,6S)-2-amino-6-(3-chlorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59389049

Frequently Asked Questions

What is the IUPAC name of (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one?
The IUPAC name of (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one (CID 53493764) is (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one.
What is the SMILES notation for (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one?
The canonical SMILES for (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one is CN1C(=O)C2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC[C@@H]2CC1CCN(CC(F)F)CC1.
What is the InChIKey of (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one?
The InChIKey is RMBCRHHYPUVYSZ-XJQHNOHDSA-N. The full InChI is InChI=1S/C27H31ClF2N4O/c1-33-25(35)27(32-26(33)31)21(13-17-9-11-34(12-10-17)16-24(29)30)8-7-18-5-6-20(15-23(18)27)19-3-2-4-22(28)14-19/h2-6,14-15,17,21,24H,7-13,16H2,1H3,(H2,31,32)/t21-,27?/m1/s1.
What are the key properties of (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one?
(3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one has a molecular weight of 501.02 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-amino-6-(3-chlorophenyl)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 53493764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).