N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C28H25F4N5O4 — CID 122460066

IUPACN-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(C(=O)CCc3ccc(-c4cnn(C)c4)cc32)C1=O)C(F)(F)F
InChIInChI=1S/C28H25F4N5O4/c1-16(28(30,31)32)36(13-17-3-8-21(29)9-4-17)24(39)15-37-25(40)27(34-26(37)41)22-11-19(20-12-33-35(2)14-20)6-5-18(22)7-10-23(27)38/h3-6,8-9,11-12,14,16H,7,10,13,15H2,1-2H3,(H,34,41)/t16-,27?/m0/s1
InChIKeyVKYAWBLBSCMUGF-CJKOFORZSA-N
MW571.53 g/mol
LogP3.47
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 122460066) has the molecular formula C28H25F4N5O4 and a molecular weight of 571.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID122460066
Molecular FormulaC28H25F4N5O4
Molecular Weight571.53 g/mol
Exact Mass571.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(C(=O)CCc3ccc(-c4cnn(C)c4)cc32)C1=O)C(F)(F)F
InChIInChI=1S/C28H25F4N5O4/c1-16(28(30,31)32)36(13-17-3-8-21(29)9-4-17)24(39)15-37-25(40)27(34-26(37)41)22-11-19(20-12-33-35(2)14-20)6-5-18(22)7-10-23(27)38/h3-6,8-9,11-12,14,16H,7,10,13,15H2,1-2H3,(H,34,41)/t16-,27?/m0/s1
InChIKeyVKYAWBLBSCMUGF-CJKOFORZSA-N
XLogP3.47
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 122460066) is N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(C(=O)CCc3ccc(-c4cnn(C)c4)cc32)C1=O)C(F)(F)F.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is VKYAWBLBSCMUGF-CJKOFORZSA-N. The full InChI is InChI=1S/C28H25F4N5O4/c1-16(28(30,31)32)36(13-17-3-8-21(29)9-4-17)24(39)15-37-25(40)27(34-26(37)41)22-11-19(20-12-33-35(2)14-20)6-5-18(22)7-10-23(27)38/h3-6,8-9,11-12,14,16H,7,10,13,15H2,1-2H3,(H,34,41)/t16-,27?/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 571.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[6-(1-methylpyrazol-4-yl)-2',3,5'-trioxospiro[1,2-dihydronaphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 122460066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).