N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C25H25F4N5O4 — CID 118957807

IUPACN-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIInChI=1S/C25H25F4N5O4/c1-14(25(27,28)29)33(12-15-3-5-17(26)6-4-15)20(35)13-34-21(36)24(32-23(34)38)10-9-16-11-18(7-8-19(16)24)31-22(37)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,38)(H2,30,31,37)/t14-,24-/m0/s1
InChIKeySKDCJPNZBBNRSG-BSEYFRJRSA-N
MW535.50 g/mol
LogP3.25
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957807) has the molecular formula C25H25F4N5O4 and a molecular weight of 535.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID118957807
Molecular FormulaC25H25F4N5O4
Molecular Weight535.50 g/mol
Exact Mass535.18
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIInChI=1S/C25H25F4N5O4/c1-14(25(27,28)29)33(12-15-3-5-17(26)6-4-15)20(35)13-34-21(36)24(32-23(34)38)10-9-16-11-18(7-8-19(16)24)31-22(37)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,38)(H2,30,31,37)/t14-,24-/m0/s1
InChIKeySKDCJPNZBBNRSG-BSEYFRJRSA-N
XLogP3.25
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957807) is N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is CNC(=O)Nc1ccc2c(c1)CC[C@]21NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is SKDCJPNZBBNRSG-BSEYFRJRSA-N. The full InChI is InChI=1S/C25H25F4N5O4/c1-14(25(27,28)29)33(12-15-3-5-17(26)6-4-15)20(35)13-34-21(36)24(32-23(34)38)10-9-16-11-18(7-8-19(16)24)31-22(37)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,38)(H2,30,31,37)/t14-,24-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 535.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).