propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate

C32H35ClF3N3O3 — CID 151245684

IUPACpropan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)OC(=O)N1CC2(Cc3cc4cc(Cl)ccc4cc3C(Cc3nc4c(n3CCCC(F)(F)F)CCCC4)C2=O)C1
InChIInChI=1S/C32H35ClF3N3O3/c1-19(2)42-30(41)38-17-31(18-38)16-22-12-21-13-23(33)9-8-20(21)14-24(22)25(29(31)40)15-28-37-26-6-3-4-7-27(26)39(28)11-5-10-32(34,35)36/h8-9,12-14,19,25H,3-7,10-11,15-18H2,1-2H3
InChIKeyNRGHDUWNKOMCRR-UHFFFAOYSA-N
MW602.10 g/mol
LogP7.21
Rot. Bonds6

About propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate

propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate (PubChem CID 151245684) has the molecular formula C32H35ClF3N3O3 and a molecular weight of 602.10 g/mol. Its IUPAC name is propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate
PubChem CID151245684
Molecular FormulaC32H35ClF3N3O3
Molecular Weight602.10 g/mol
Exact Mass601.23
IUPAC Namepropan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)OC(=O)N1CC2(Cc3cc4cc(Cl)ccc4cc3C(Cc3nc4c(n3CCCC(F)(F)F)CCCC4)C2=O)C1
InChIInChI=1S/C32H35ClF3N3O3/c1-19(2)42-30(41)38-17-31(18-38)16-22-12-21-13-23(33)9-8-20(21)14-24(22)25(29(31)40)15-28-37-26-6-3-4-7-27(26)39(28)11-5-10-32(34,35)36/h8-9,12-14,19,25H,3-7,10-11,15-18H2,1-2H3
InChIKeyNRGHDUWNKOMCRR-UHFFFAOYSA-N
XLogP7.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate?
The IUPAC name of propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate (CID 151245684) is propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate?
The canonical SMILES for propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate is CC(C)OC(=O)N1CC2(Cc3cc4cc(Cl)ccc4cc3C(Cc3nc4c(n3CCCC(F)(F)F)CCCC4)C2=O)C1.
What is the InChIKey of propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate?
The InChIKey is NRGHDUWNKOMCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O3/c1-19(2)42-30(41)38-17-31(18-38)16-22-12-21-13-23(33)9-8-20(21)14-24(22)25(29(31)40)15-28-37-26-6-3-4-7-27(26)39(28)11-5-10-32(34,35)36/h8-9,12-14,19,25H,3-7,10-11,15-18H2,1-2H3.
What are the key properties of propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate?
propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate has a molecular weight of 602.10 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-chloro-2-oxo-1-[[1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]spiro[1,4-dihydroanthracene-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 151245684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).