1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one

C30H41F3N4O2 — CID 11592030

IUPAC1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one
SMILESCC(C)N1C(=O)N(C)CC12CC1CCC(C2)N1C[C@H]1CN(C(=O)C2(C(F)(F)F)CCC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C30H41F3N4O2/c1-20(2)37-27(39)34(3)19-28(37)14-23-10-11-24(15-28)36(23)17-22-16-35(18-25(22)21-8-5-4-6-9-21)26(38)29(12-7-13-29)30(31,32)33/h4-6,8-9,20,22-25H,7,10-19H2,1-3H3/t22-,23?,24?,25-,28?/m1/s1
InChIKeyFGTMZFCNYHAYFA-VERQUZQDSA-N
MW546.68 g/mol
LogP5.10
Rot. Bonds5

About 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one

1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one (PubChem CID 11592030) has the molecular formula C30H41F3N4O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one.

Molecular Properties

Compound Name1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one
PubChem CID11592030
Molecular FormulaC30H41F3N4O2
Molecular Weight546.68 g/mol
Exact Mass546.32
IUPAC Name1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one
SMILESCC(C)N1C(=O)N(C)CC12CC1CCC(C2)N1C[C@H]1CN(C(=O)C2(C(F)(F)F)CCC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C30H41F3N4O2/c1-20(2)37-27(39)34(3)19-28(37)14-23-10-11-24(15-28)36(23)17-22-16-35(18-25(22)21-8-5-4-6-9-21)26(38)29(12-7-13-29)30(31,32)33/h4-6,8-9,20,22-25H,7,10-19H2,1-3H3/t22-,23?,24?,25-,28?/m1/s1
InChIKeyFGTMZFCNYHAYFA-VERQUZQDSA-N
XLogP5.10
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one?
The IUPAC name of 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one (CID 11592030) is 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one.
What is the SMILES notation for 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one?
The canonical SMILES for 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one is CC(C)N1C(=O)N(C)CC12CC1CCC(C2)N1C[C@H]1CN(C(=O)C2(C(F)(F)F)CCC2)C[C@@H]1c1ccccc1.
What is the InChIKey of 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one?
The InChIKey is FGTMZFCNYHAYFA-VERQUZQDSA-N. The full InChI is InChI=1S/C30H41F3N4O2/c1-20(2)37-27(39)34(3)19-28(37)14-23-10-11-24(15-28)36(23)17-22-16-35(18-25(22)21-8-5-4-6-9-21)26(38)29(12-7-13-29)30(31,32)33/h4-6,8-9,20,22-25H,7,10-19H2,1-3H3/t22-,23?,24?,25-,28?/m1/s1.
What are the key properties of 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one?
1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one has a molecular weight of 546.68 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-8-[[(3S,4S)-4-phenyl-1-[1-(trifluoromethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methyl]-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-2'-one is sourced from PubChem (CID 11592030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).